965 resultados para Givens rotation


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The SCF/DZP and MP2/DZP methods of ab initio quantum chemistry have been utilized to study the structure, vibrational spectra, binding energy, and barrier to internal rotation of methyl isocyanide-borane and acetonitrile-borane adducts. The eclipsed conformation of the complexes was predicted to be a minimum, and the staggered form is a transition state with a barrier height of about 10 cal/mol. The vibrational analyses of CH3NC-BH3 and CH3CN-BH3 and several of their isotopomers have been carried out by the GF matrix method. Computations have also been carried out for free CH3NC and CH3CN in order to investigate the changes in CH3NC and CH3CN as a result of their complex formation with BH3. To obtain an acceptable set of force constants, a recently proposed procedure ''RECOVES'' has been utilized. The increase in the N=C/C=N stretching force constant of CH3NC/CH3CN on adduct formation is interpreted with the help of Parr and Borkman's model. The binding energies for the two adducts have been determined taking basis set superposition error (BSSE) into consideration. The effect of the BSSE on structure, dipole moment, and vibrational frequencies of CH3CN and CH3NC is also evaluated. The predicted infrared band intensities for the two complexes are in good agreement with the experimentally observed features, and they have been utilized in the assignment of vibrational frequencies.

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Cardiac arrhythmias, such as ventricular tachycardia (VT) and ventricular fibrillation (VF), are among the leading causes of death in the industrialized world. These are associated with the formation of spiral and scroll waves of electrical activation in cardiac tissue; single spiral and scroll waves are believed to be associated with VT whereas their turbulent analogs are associated with VF. Thus, the study of these waves is an important biophysical problem. We present a systematic study of the combined effects of muscle-fiber rotation and inhomogeneities on scroll-wave dynamics in the TNNP (ten Tusscher Noble Noble Panfilov) model for human cardiac tissue. In particular, we use the three-dimensional TNNP model with fiber rotation and consider both conduction and ionic inhomogeneities. We find that, in addition to displaying a sensitive dependence on the positions, sizes, and types of inhomogeneities, scroll-wave dynamics also depends delicately upon the degree of fiber rotation. We find that the tendency of scroll waves to anchor to cylindrical conduction inhomogeneities increases with the radius of the inhomogeneity. Furthermore, the filament of the scroll wave can exhibit drift or meandering, transmural bending, twisting, and break-up. If the scroll-wave filament exhibits weak meandering, then there is a fine balance between the anchoring of this wave at the inhomogeneity and a disruption of wave-pinning by fiber rotation. If this filament displays strong meandering, then again the anchoring is suppressed by fiber rotation; also, the scroll wave can be eliminated from most of the layers only to be regenerated by a seed wave. Ionic inhomogeneities can also lead to an anchoring of the scroll wave; scroll waves can now enter the region inside an ionic inhomogeneity and can display a coexistence of spatiotemporal chaos and quasi-periodic behavior in different parts of the simulation domain. We discuss the experimental implications of our study.

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A symmetric cascade of selective pulses applied on connected transitions leads to the excitation of a selected multiple-quantum coherence by a well-defined angle. This cascade selectively operates on the subspace of the multiple-quantum coherence and acts as a generator of rotation selectively on the multiple-quantum subspace. Single-transition operator algebra has been used to explain these experiments. Experiments have been performed on two- and three-spin systems. It is shown that such experiments can be utilized to measure the relaxation times of selected multiple-quantum coherences or of a specifically prepared initial longitudinal state of the spin system.

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The effect of molecular structure on density has been examined in high molecular weight esters (molecular weight 300-900), having varying degrees of branching. Densities were calculated from an empirical equation, which agrees well with the experimental values (error +/-1.5%), irrespective of branching. Since density is related to molecular packing and hence to the molecular rotation, in n-alkanes, the glass transition temperature (T(g)) and density both increase with molecular weight, and hence T(g) is directly related to the density. The esters exhibit a complex behavior. In linear esters the T(g) decreases with molecular weight which is explained from group contribution and molecular interactions. In the +-branched esters, however, T(g) decreases with molecular weight until the molecular weight reaches 600 and increases sharply thereafter. The Y-branched esters show an intermediate behavior. The dependence of T(g) on molecular weight has been explained from the segmental motion.

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We show that meridional circulation can have a profound influence on dynamo models for the solar cycle. Motivated by the observed tilt angles of sunspot groups we assume that the generation of the poloidal field takes place near the surface, while a shear layer of radial differential rotation produces the toroidal field at the bottom of the convection zone. Both layers are coupled by a circulation with a poleward directed flow in the upper part and an equatorward flow in the deep layers of the convection zone. The circulation forces the toroidal field belts (which are responsible for the surface activity) to move equatorward. This leads to butterfly diagrams in qualitative agreement with the observations, even if the dynamo wave would propagate poleward in the absence of circulation. This result opens the possibility to construct models for the solar cycle which are based on observational data (tilt angles, differential rotation, and meridional circulation).

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Abstract: The dynamics of poly(2-vinylpyridine) in chloroform solution has been examined by C-13 spin-lattice relaxation time and NOE measurements as a function of temperature. The experiments were performed at 50.3 and 100.6 MHz. The backbone carbon relaxation data have been analyzed in terms of six motional models. Among these models, the models which consider conformational transitions and bond librations for the backbone were found to be more successful. Pyridyl ring motion has been modeled as a restricted rotation with the rotational amplitude varying with temperature. The activation energy parameters obtained from the relaxation data of the pyridyl ring carbon have been compared with the energy barrier for ring rotation estimated from conformational energy calculations using the AM1 semiempirical quantum chemical method. The results of the conformational energy calculations support the description of pyridyl ring motion as a restricted rotation.

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Time-dependent wavepacket propagation techniques have been used to calculate the absorption spectrum and the resonance Raman excitation profiles of the n-pi* transition in azobenzene. A comparison of both the calculated absorption spectrum and excitation profiles with experiment has been made. From an analysis of the data, it is concluded that the Raman intensities are mainly due to resonance from the n-pi* transition and not from the pre-resonance of the pi-pi* transition, as reported earlier. We find that the isomerization pathway is through the inversion mechanism rather than by rotation. This is the first direct spectroscopic evidence for the isomerization pathway in trans-azobenzene.

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1. Recovery of rainforest bird community structure and composition, in relation to forest succession after slash-and-burn shifting cultivation or jhum was studied in Mizoram, north-east India. Replicate fallow sites abandoned after shifting cultivation 1, 5, 10, 25 and approximate to 100 years ago, were compared with primary evergreen and semi-evergreen forest using transect and quadrat sampling. 2. Vegetation variables such as woody plant species richness, tree density and vertical stratification increased with fallow age in a rapid. nun-linear, asymptotic manner. Principal components analysis of vegetation variables summarized 92.8% of the variation into two axes: PC1 reflecting forest development and woody plant succession (variables such as tree density, woody plant species richness), and PC2 depicting bamboo density, which increased from 1 to 25 years and declined thereafter. 3. Bird species richness, abundance and diversity, increased rapidly and asymptotically during succession paralleling vegetation recovery as shown by positive correlations with fallow age and PC1 scores of sites. Bamboo density reflected by PC2 had a negative effect on bird species richness and abundance. 4. The bird community similarity (Morisita index) of sites with primary forest also increased asymptotically with fallow age indicating sequential species turnover during succession. Bird community similarity of sites with primary forest (or between sites) was positively correlated with both physiognomic and floristic similarities with primary forest (or between sites). 5. The number of bird species in guilds associated with forest development and woody plants (canopy insectivores, frugivores: bark feeders) was correlated with PCI scores of the sites. Species in other guilds (e. g. granivores, understorey insectivores) appeared to dominate during early and mid-succession. 6. The non-linear relationships imply that fallow periods less than a threshold of 25 years for birds, and about 50-75 years for woody plants, are likely to cause substantial community alteration. 7. As 5-10-year rotation periods or jhum cycles prevail in many parts of north-east India. there is a need to protect and conserve tracts of late-successional and primary forest.

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We consider a slow fading multiple-input multiple-output (MIMO) system with channel state information at both the transmitter and receiver. A well-known precoding scheme is based upon the singular value decomposition (SVD) of the channel matrix, which transforms the MIMO channel into parallel subchannels. Despite having low maximum likelihood decoding (MLD) complexity, this SVD precoding scheme provides a diversity gain which is limited by the diversity gain of the weakest subchannel. We therefore propose X- and Y-Codes, which improve the diversity gain of the SVD precoding scheme but maintain the low MLD complexity, by jointly coding information across a pair of subchannels. In particular, subchannels with high diversity gain are paired with those having low diversity gain. A pair of subchannels is jointly encoded using a 2 2 real matrix, which is fixed a priori and does not change with each channel realization. For X-Codes, these rotation matrices are parameterized by a single angle, while for Y-Codes, these matrices are left triangular matrices. Moreover, we propose X-, Y-Precoders with the same structure as X-, Y-Codes, but with encoding matrices adapted to each channel realization. We observed that X-Codes/Precoders are good for well-conditioned channels, while Y-Codes/Precoders are good for ill-conditioned channels.

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Violin strings are relatively short and stiff and are well modeled by Timoshenko beam theory. We use the static part of the homogeneous differential equation of violin strings to obtain new shape functions for the finite element analysis of rotating Timoshenko beams. For deriving the shape functions, the rotating beam is considered as a sequence of violin strings. The violin string shape functions depend on rotation speed and element position along the beam length and account for centrifugal stiffening effects as well as rotary inertia and shear deformation on dynamic characteristics of rotating Timoshenko beams. Numerical results show that the violin string basis functions perform much better than the conventional polynomials at high rotation speeds and are thus useful for turbo machine applications. (C) 2011 Elsevier B.V. All rights reserved.

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NMR spectra of liquid crystalline phases and the molecules dissolved therein, spinning at and near the magic angle provide information on the director dynamics and the order parameter. The studies on the dynamics of the liquid crystal director for sample spinning near magic angle in mesophases with positive and negative diamagnetic susceptibility anisotropies (Delta chi) and their mixtures with near-zero macroscopic diamagnetic susceptibility anisotropies have been reported. In systems with weakly positive Delta chi, the director has been observed to switch from an orientation parallel to the spinning axis at low rotational speeds to one perpendicular to the spinning axis at high rotational speeds, when the angle theta, the axis of rotation makes with the magnetic field is smaller than the magic angle theta(m). For systems with a small negative Delta chi, similar director behaviour has been observed for theta greater than theta(m). At magic angle, the spectra under slow spinning speeds exhibit a centre band and side bands at integral values of the spinning speeds. The intensities of the spinning side bands have been shown to contain information on the sign and the magnitude of the order parameter(s). The results are discussed with illustrative examples. Results on the orientation of the chemical shielding tensor obtained from a combination of the NMR studies in the solid and the liquid crystalline states, have been described.

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An experimental programme based on statistical analysis was used for optimizing the reverse Rotation of silica from non-magnetic spiral preconcentrate of Kudremukh iron ore. Flotation of silica with amine and starch as the Rotation reagents was studied to estimate the optimum reagent levels at various mesh of grind. The experiments were first carried out using a two level three factor design. Analysis of the results showed that two parameters namely, the concentration level of the amine collector and the mesh of grind, were significant. Experiments based on an orthogonal design of the hexagonal type were then carried out to determine the effects of these two variables, on recovery and grade of the concentrate. Regression equations have been developed as models. Response contours have been plotted using the 'path of steepest ascent', maximum response has been optimized at 0.27 kg/ton of amine collector, 0.5 kg/ton of starch and mesh of grind of 48.7% passing 300 mesh to give a recovery of 83.43% of Fe in the concentrate containing 66.6% Fe and 2.17% SiO2.

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We present multifrequency Very Large Array (VLA) observations of two giant quasars, 0437-244 and 1025-229, from the Molonglo Complete Sample. These sources have well-defined FR II radio structure, possible one-sided jets, no significant depolarization between 1365 and 4935 MHz and low rotation measure (\ RM \ < 20 rad m(-2)). The giant sources are defined to be those with overall projected size greater than or equal to 1 Mpc. We have compiled a sample of about 50 known giant radio sources from the literature, and have compared some of their properties with a complete sample of 3CR radio sources of smaller sizes to investigate the evolution of giant sources, and test their consistency with the unified scheme for radio galaxies and quasars. We find an inverse correlation between the degree of core prominence and total radio luminosity, and show that the giant radio sources have similar core strengths to smaller sources of similar total luminosity. Hence their large sizes are unlikely to be caused by stronger nuclear activity. The degree of collinearity of the giant sources is also similar to that of the sample of smaller sources. The luminosity-size diagram shows that the giant sources are less luminous than our sample of smaller sized 3CR sources, consistent with evolutionary scenarios in which the giants have evolved from the smaller sources, losing energy as they expand to these large dimensions. For the smaller sources, radiative losses resulting from synchrotron radiation are more significant while for the giant sources the equipartition magnetic fields are smaller and inverse Compton lass owing to microwave background radiation is the dominant process. The radio properties of the giant radio galaxies and quasars are consistent with the unified scheme.

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This paper presents nonlinear finite element analysis of adhesively bonded joints considering the elastoviscoplastic constitutive model of the adhesive material and the finite rotation of the joint. Though the adherends have been assumed to be linearly elastic, the yielding of the adhesive is represented by a pressure sensitive modified von Mises yield function. The stress-strain relation of the adhesive is represented by the Ramberg-Osgood relation. Geometric nonlinearity due to finite rotation in the joint is accounted for using the Green-Lagrange strain tensor and the second Piola-Kirchhoff stress tensor in a total Lagrangian formulation. Critical time steps have been calculated based on the eigenvalues of the transition matrices of the viscoplastic model of the adhesive. Stability of the viscoplastic solution and time dependent behaviour of the joints are examined. A parametric study has been carried out with particular reference to peel and shear stress along the interface. Critical zones for failure of joints have been identified. The study is of significance in the design of lap joints as well as on the characterization of adhesive strength. (C) 1999 Elsevier Science Ltd. All rights reserved.

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Vibrational phase relaxation near gas-liquid and liquid-solid phase coexistence has been studied by molecular dynamics simulations of N-N stretch in N-2. Experimentally observed pronounced insensitivity of phase relaxation from the triple point to beyond the boiling point is found to originate from a competition between density relaxation and resonant-energy transfer terms. The sharp rise in relaxation rate near the critical point (CP) can be attributed at least partly to the sharp, rise in vibration-rotation coupling contribution. Substantial subquadratic quantum number dependence of overtone dephasing rate is found near the CP and in supercritical fluids. [S0031-9007 (99)09318-7].