953 resultados para bond rotation
Resumo:
We have modeled the rotation curves of 21 galaxies observed by Amram et al. (1992), by combining the effects of rigid rotation, gravity, and turbulence. The main motivation behind such modeling is to study the formation of coherent structures in turbulent media and explore its role in the large-scale structures of the universe. The values of the parameters such as mass, turbulent velocity, and angular velocity derived from the rotation curve fits are in good agreement with those derived from the prevalent models.
Resumo:
Attempts to prepare hydrogen-bond-directed nonlinear optical materials from a 1:1 molar mixture Of D-(+)-dibenzoyltartaric acid (DBT, I) and 4-aminopyridine (4-AP, II) resulted in two salts of different stoichiometry. One of them crystallizes in an unusual 1.5:1 (acid:base) monohydrate salt form III while the other one crystallizes as 1:1 (acid:base) salt IV. Crystal structures of both of the salts were determined from single-crystal X-ray diffraction data. The salt III crystallizes in a monoclinic space group C2 with a = 30.339(l), b = 7.881(2), c = 14.355(1) angstrom, beta = 97.48(1)degrees, V = 3403.1(9) angstrom3, Z = 4, R(w) = 0.058, R(w)= 0.058. The salt IV also crystallizes in a monoclinic space group P2(1) with a = 7.500(1), b = 14.968(2), c = 10.370(1) angstrom, beta = 102.67(1)degrees, V = 1135.9(2) angstrom3, Z = 2, R = 0.043, R(w) = 0.043. Interestingly, two DBT molecules with distinctly different conformation are present in the same crystal lattice of salt III. Extensive hydrogen-bonding interactions are found in both of the salts, and both of them show SHG intensity 1.4-1.6 times that of urea.
Resumo:
Molecular dynamics investigation of model diatomic species confined to the alpha-cages of zeolite NaY is reported. The dependence of self-diffusivity on the bond length of the diatomic species has been investigated. Three different sets of runs have been carried out. In the first set, the two atoms of the diatomic molecule interact with the zeolite atoms with equal strength (example, O-2, the symmetric case). In the second and third sets which correspond to asymmetric cases, the two atoms of the diatomic molecule interact with unequal strengths (example, CO). The result for the symmetric case exhibits a well-defined maximum in self-diffusivity for an intermediate bond length. In contrast to this, the intermediate asymmetry leads to a less pronounced maximum. For the large asymmetric case, the maximum is completely absent. These findings are analyzed by computing a number of related properties. These results provide a direct confirmation at the microscopic level of the suggestion by Derouane that the supermobility observed experimentally by Kemball has its origin in the mutual cancellation of forces. The maximum in diffusivity from molecular dynamics is seen at the value predicted by the levitation effect. Further, these findings suggest a role for symmetry in the existence of a diffusivity maximum as a function of diameter of the diffusant often referred to as the levitation effect. The nature of the required symmetry for the existence of anomalous diffusivity is interaction symmetry which is different from that normally encountered in crystallography.
Resumo:
Comments on aspects of the new definition of the hydrogen bond specific to crystal engineering are given.
Resumo:
The Diagrammatic Valence Bond studies on the active sites of hemocyanin, consisting of two Cu(I) ions and an oxygen molecule, are performed to find out the stable geometrical pattern and electronic structure. Different parameters used in this theoretical approach are taken from existing literature on high T-c superconductors. Attempts have been made to find out the differences in electronic structure of [Cu2O2](+2) and [Cu2O2N4](+2) as it is observed that coordination of nitrogen ligand do affect electronic structure i.e. spin excitation gaps and charge and spin density distribution. A comparison of our results with earlier theoretical results are also presented.
Resumo:
This paper deals with an experimental study on flexural bond strength of masonry using various blocks in combination with different mortars. Flexural bond strength of masonry has been determined by testing stack-bonded prisms using a modified bond wrench test set-up. The effect of mortar composition and strength on the masonry's. flexural bond strength using three types of masonry units (stabilized mud blocks, stabilized soil-sand blocks and burnt brick) has been examined. The effect of the masonry unit's moisture content on flexural bond strength has also been studied. Increases in mortar strength lead to increased flexural bond strength for cement mortar, irrespective of the type of masonry unit. It has been found that combination mortars, such as soil-cement mortar and cement-lime mortar, lead to better bond strength compared to cement mortars. The moisture content of the masonry unit at the time of casting has displayed significant influence on the flexural bond strength of the masonry. It has been found that for each type of masonry unit, an optimum moisture content exists, beyond which the flexural bond strength falls off quickly.
Resumo:
We report the Brownian dynamics simulation results on the translational and bond-angle-orientational correlations for charged colloidal binary suspensions as the interparticle interactions are increased to form a crystalline (for a volume fraction phi = 0.2) or a glassy (phi = 0.3) state. The translational order is quantified in terms of the two- and four-point density autocorrelation functions whose comparisons show that there is no growing correlation length near the glass transition. The nearest-neighbor orientational order is determined in terms of the quadratic rotational invariant Q(l) and the bond-orientational correlation functions g(l)(t). The l dependence of Q(l) indicates that icosahedral (l = 6) order predominates at the cost of the cubic order (l = 4) near the glass as well as the crystal transition. The density and orientational correlation functions for a supercooled liquid freezing towards a glass fit well to the streched-exponential form exp[-(t/tau)(beta)]. The average relaxation times extracted from the fitted stretched-exponential functions as a function of effective temperatures T* obey the Arrhenius law for liquids freezing to a crystal whereas these obey the Vogel-Tamman-Fulcher law exp[AT(0)*/(T* - T-0*)] for supercooled Liquids tending towards a glassy state. The value of the parameter A suggests that the colloidal suspensions are ''fragile'' glass formers like the organic and molecular liquids.
Resumo:
The modification of the axisymmetric viscous flow due to relative rotation of the disk or fluid by a translation of the boundary is studied. The fluid is taken to be compressible, and the relative rotation and translation velocity of the disk or fluid are time-dependent. The nonlinear partial differential equations governing the motion are solved numerically using an implicit finite difference scheme and Newton's linearisation technique. Numerical solutions are obtained at various non-dimensional times and disk temperatures. The non-symmetric part of the flow (secondary flow) describing the translation effect generates a velocity field at each plane parallel to the disk. The cartesian components of velocity due to secondary flow exhibit oscillations when the motion is due to rotation of the fluid on a translating disk. Increase in translation velocity produces an increment in the radial skin friction but reduces the tangential skin friction.
Resumo:
The ductile-to-brittle transition temperature (DBTT) of a free-standing Pt-aluminide (PtAl) bondcoat was determined using the microtensile testing method and the effect of strain rate variation, in the range 10(-5) to 10(-1) s(-1), on the DBTT studied. The DBTT increased appreciably with the increase in strain rate. The activation energy determined for brittle-to-ductile transition, suggested that such transition is most likely associated with vacancy diffusion. Climb of aOE (c) 100 > dislocations observed in analysis of dislocation structure using a transmission electron microscope (TEM) supported the preceding mechanism.
Resumo:
We report the synthesis of ternary transition metal nitrides of the formula MWN(2) for M=Mn, Co, Ni by reaction of the corresponding MWO(4) with NH3 gas at 600-700 degrees C. MnWN2 is isostructural with the already-known FeWN2, crystallizing in a hexagonal structure (a=2.901(2), b=16.48(5) Angstrom) related to LiMoN2. CoWN2 and NiWN2 (which are isostructural amongst themselves) adopt a different hexagonal structure with a smaller c parameter. While the Mn and Fe nitrides are semiconducting, the Co and Ni nitrides are semimetallic.
Resumo:
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.
Resumo:
Several substituted anilines were converted to binary salts with L-tartaric acid. Second harmonic generation (SHG) activities of these salts were determined. The crystal packing in two structures, (i) m-anisidinium-L-tartrate monohydrate (i) and (ii) p-toluidinium-L-tartrate (2), studied using X-ray diffraction demonstrates that extensive hydrogen bonding steers the components into a framework which has a direct bearing on the SHG activity
Resumo:
We have developed a technique for precise measurement of small magnetic fields using nonlinear magneto-optic rotation (NMOR). The technique relies on the resonant laser beam being chopped. During the on time, the atoms are optically pumped into an aligned ground state (Delta m=2 coherence). During the off time, they freely precess around the magnetic field at the Larmor frequency. If the on-off modulation frequency matches (twice) the Larmor precession frequency, the rotation is resonantly enhanced in every cycle, thereby making the process like a repeated Ramsey measurement of the Larmor frequency. We study chopped-NMOR in a paraffin-coated Cs vapor cell. The out-of-phase demodulated rotation shows a Lorentzian peak of linewidth 85 mu G, corresponding to a sensitivity of 0.15nG/root Hz. We discuss the potential of this technique for the measurement of an atomic electric-dipole moment. Copyright (C) EPLA, 2011
Resumo:
The frequently observed lopsidedness of the distribution of stars and gas in disc galaxies is still considered as a major problem in galaxy dynamics. It is even discussed as an imprint of the formation history of discs and the evolution of baryons in dark matter haloes. Here, we analyse a selected sample of 70 galaxies from the Westerbork Hi Survey of Spiral and Irregular Galaxies. The Hi data allow us to follow the morphology and the kinematics out to very large radii. In the present paper, we present the rotation curves and study the kinematic asymmetry. We extract the rotation curves of the receding and approaching sides separately and show that the kinematic behaviour of disc galaxies can be classified into five different types: symmetric velocity fields where the rotation curves of the receding and approaching sides are almost identical; global distortions where the rotation velocities of the receding and approaching sides have an offset that is constant with radius; local distortions leading to large deviations in the inner and negligible deviations in the outer parts (and vice versa); and distortions that divide the galaxies into two kinematic systems that are visible in terms of the different behaviour of the rotation curves of the receding and approaching sides, which leads to a crossing and a change in side. The kinematic lopsidedness is measured from the maximum rotation velocities, averaged over the plateau of the rotation curves. This gives a good estimate of the global lopsidedness in the outer parts of the sample galaxies. We find that the mean value of the perturbation parameter denoting the lopsided potential as obtained from the kinematic data is 0.056. Altogether, 36% of the sample galaxies are globally lopsided, which can be interpreted as the disc responding to a halo that was distorted by a tidal encounter. In Paper II, we study the morphological lopsidedness of the same sample of galaxies.