Spin-Selective Correlation Experiment for Measurement of Long-Range J Couplings and for Assignment of (R/S) Enantiomers from the Residual Dipolar Couplings and DFT

We report the C-HETSERF experiment for determination of long- and short-range homo- and heteronuclear scalar couplings ((n)J(HH) and (n)J(XH), n >= 1) of organic molecules with a low sensitivity dilute heteronucleus in natural abundance. The method finds significant advantage in measurement of relative signs of long-range heteronuclear total couplings in chiral organic liquid crystal. The advantage of the method is demonstrated for the measurement of residual dipolar couplings (RDCs) in enantiomers oriented in the chiral liquid crystal with a focus to unambiguously assign R/S designation in a 2D spectrum. The alignment tensor calculated from the experimental RDCs and with the computed structures of enantiomers obtained by DFT calculations provides the size of the back-calculated RDCs. Smaller root-mean-square deviations (rmsd) between experimental and calculated RDCs indicate better agreement with the input structure and its correct designation of the stereogenic center.

Magneto-structural correlation in (mu-alkoxo/hydroxo)(mu-carboxylato)dicopper(II) systems: Synthesis, X-ray structure and magnetic properties of aquo(mu-hydroxo) (mu-arylcarboxylato)bis(N,N,N ',N '-tetramethylethane-1,2-diamine)dicopper(II) diperchlorate

Asymmetrically dibridged dicopper(II) complexes, [Cu-2(OH)(O2CC6H4-p-Me)(tmen)(2)(H2O)](ClO4)(2) (1) and [Cu-2(OH)(O2CC6H4-p-OMe)(tmen)(2)(H2O)](ClO4)(2) (2) (tmen = N,N,N',N'-tetramethylethane-1,2-diamine), were prepared and structurally characterized. Complex 1 crystallizes in the monoclinic space group P2(1)/a with a = 17.718(2), b = 9.869(1), c = 19.677(2) Angstrom, beta = 115.16(1)degrees, V = 3114.3(6) Angstrom(3) and Z = 4. The structure was refined to R(wR(2)) = 0.067(0.178). Complex 2 crystallizes in the monoclinic space group P2(1)/a with a = 17.695(3), b = 9.574(4), c = 20.104(2) Angstrom, beta = 114.18(1)degrees, V = 3107(1) Angstrom(3) and Z = 4. The final residuals are R(wR(2)) = 0.067(0.182). The complexes have a [Cu-2(mu-OH)(mu-OH)(mu-O2CAr)](2+) core with tmen Ligands occupying the terminal sites of the core. In addition, one copper is axially bound to a water molecule. The Cu ... Cu distances and the Cu-OH Cu angles in the core are 3.394(1) Angstrom, 124.4(2)degrees for 1 and 3.374(1) Angstrom, 123.3(3)degrees for 2. The complexes show axial X-band EPR spectral features in methanol glass at 77 K giving g(perpendicular to) = 2.02, g(parallel to) = 2.3 (A(parallel to) = 165 x 10(-4) cm(-1)) and a visible band near similar to 630 nm in methanol. The complexes are weakly antiferromagnetic. A theoretical fit of the magnetic susceptibility data in the temperature range 40-295 K gives -J = 10 cm(-1), g = 2.05 for 1 and -J = 10 cm(-1), g = 2.0 for 2. Plots of -2J versus the Cu-OH-Cu angle (phi) in this class of asymmetrically dibridged dicopper(II) complexes having d(x2-y2)-d(x2-y2) magnetic orbitals show a linear magneto-structural correlation: -2J(cm(-1)) = 11.48 phi(deg) - 1373.

Incremental-angle and angular velocity estimation using a star sensor

A method is described for estimating the incremental angle and angular velocity of a spacecraft using integrated rate parameters with the help of a star sensor alone. The chief advantage of this method is that the measured stars need not be identified, whereas the identification of the stars is necessary in earlier methods. This proposed estimation can be carried out with all of the available measurements by a simple linear Kalman filter, albeit with a time-varying sensitivity matrix. The residuals of estimated angular velocity by the proposed spacecraft incremental-angle and angular velocity estimation method are as accurate as the earlier methods. This method also enables the spacecraft attitude to be reconstructed for mapping the stars into an imaginary unit sphere in the body reference frame, which will preserve the true angular separation of the stars. This will pave the way for identification of the stars using any angular separation or triangle matching techniques applied to even a narrow field of view sensor that is made to sweep the sky. A numerical simulation for inertial as well as Earth pointing spacecraft is carried out to establish the results.

Study of translational and rotational mobility and orientational preference of ethane in one-dimensional channels

Structural and dynamical properties of ethane in one-dimensional channels of AlPO4-5 and carbon nanotube have been investigated at dilute concentration with the help of molecular dynamics simulation. Density distributions and orientational structure of ethane have been analyzed. Repulsive interactions seem to play an important role when ethane is located in the narrow part of the AlPO4-5 channel. In AlPO4-5, parallel orientation is predominant over perpendicular orientation except when ethane is located in the broader part of the channel. Unlike in the case of single-file diffusion, our results in carbon nanotube show that at dilute concentrations the mean squared displacement, mu(2)(t) approximate to t(alpha), alpha = 1.8. The autocorrelation function for the z-component of angular velocity of ethane in space-fixed frame of reference shows a pronounced negative correlation. This is attributed to the restriction in the movement of ethane along the x- and y- directions. It is seen that the ratio of reorientational correlation times does not follow the Debye model for confined ethane but it is closer to the predictions of the Debye model for bulk ethane.

Texture evolution in an Al-Cu alloy during equal channel angular pressing: the effect of starting microstructure

In this article, the effect of initial microstructure on the texture evolution in 2014 Al alloy during equal channel angular pressing (ECAP) through route A has been reported. Three heat treatment conditions were chosen to generate the initial microstructures, namely (i) the recrystallization anneal (as-received), (ii) solution treatment at 768 K for 1 h, and (iii) solution treatment (768 K for 1 h) plus aging at 468 K for 5 h. Texture analyses were performed using orientation distribution function (ODF) method. The texture strength after ECAP processing was different for the three samples in the order, solutionised > solutionised plus aged condition > as-received. The prominent texture components were A (E) /(A) over bar (E) and B(E)/(B) over bar (E) in addition to several weaker components for the three materials. The strong texture evolution in solutionised condition has been attributed to higher strain hardening of the matrix due to higher amount of solute. In case of the as-received as well as solutionised plus aged alloy, the weaker texture could be due to the strain scattering from extensive precipitate fragmentation and dissolution during ECAP.

Unsteady MUD rotating flow over a rotating sphere near the equator

The unsteady rotating flow of a laminar incompressible viscous electrically conducting fluid over a rotating sphere in the vicinity of the equator has been studied. The fluid and the body rotate either in the same direction or in opposite directions. The effects of surface suction and magnetic field have been included in the analysis. There is an initial steady state that is perturbed by a sudden change in the rotational velocity of the sphere, and this causes unsteadiness in the flow field. The nonlinear coupled parabolic partial differential equations governing the boundary-layer flow have been solved numerically by using an implicit finite-difference scheme. For large suction or magnetic field, analytical solutions have also been obtained. The magnitude of the radial, meridional and rotational velocity components is found to be higher when the fluid and the body rotate in opposite directions than when they rotate in the same direction. The surface shear stresses in the meridional and rotational directions change sign when the ratio of the angular velocities of the sphere and the fluid lambda greater than or equal to lambda(0). The final (new) steady state is reached rather quickly which implies that the spin-up time is small. The magnetic field and surface suction reduce the meridional shear stress, but increase the surface shear stress in the rotational direction.

Two new families of low-correlation interleaved QAM sequence

Two families of low correlation QAM sequences are presented here. In a CDMA setting, these sequences have the ability to transport a large amount of data as well as enable variable-rate signaling on the reverse link. The first family Á2SQ - B2− is constructed by interleaving 2 selected QAM sequences. This family is defined over M 2-QAM, where M = 2 m , m ≥ 2. Over 16-QAM, the normalized maximum correlation [`(q)]maxmax is bounded above by <~1.17 ÖNUnknown control sequence '\lesssim' , where N is the period of the sequences in the family. This upper bound on [`(q)]maxmax is the lowest among all known sequence families over 16-QAM.The second family Á4SQ4 is constructed by interleaving 4 selected QAM sequences. This family is defined over M 2-QAM, where M = 2 m , m ≥ 3, i.e., 64-QAM and beyond. The [`(q)]maxmax for sequences in this family over 64-QAM is upper bounded by <~1.60 ÖNUnknown control sequence '\lesssim' . For large M, [`(q)]max <~1.64 ÖNUnknown control sequence '\lesssim' . These upper bounds on [`(q)]maxmax are the lowest among all known sequence families over M 2-QAM, M = 2 m , m ≥ 3.

Low correlation interleaved QAM sequences

A low correlation interleaved QAM sequence family is presented here. In a CDMA setting, these sequences have the ability to transport a large amount of data as well as enable variable-rate signaling on the reverse link. The new interleaved selected family INQ has period N, normalized maximum correlation parameter thetasmacrmax bounded above by lsim a radicN, where a ranges from 1.17 in the 16-QAM case to 1.99 for large M2-QAM, where M = 2m, m ges 2. Each user is enabled to transfer m + 1 bits of data per period of the spreading sequence. These constructions have the lowest known value of maximum correlation of any sequence family with the same alphabet.

NETGEM: Network Embedded Temporal GEnerative Model for gene expression data

Background: Temporal analysis of gene expression data has been limited to identifying genes whose expression varies with time and/or correlation between genes that have similar temporal profiles. Often, the methods do not consider the underlying network constraints that connect the genes. It is becoming increasingly evident that interactions change substantially with time. Thus far, there is no systematic method to relate the temporal changes in gene expression to the dynamics of interactions between them. Information on interaction dynamics would open up possibilities for discovering new mechanisms of regulation by providing valuable insight into identifying time-sensitive interactions as well as permit studies on the effect of a genetic perturbation. Results: We present NETGEM, a tractable model rooted in Markov dynamics, for analyzing the dynamics of the interactions between proteins based on the dynamics of the expression changes of the genes that encode them. The model treats the interaction strengths as random variables which are modulated by suitable priors. This approach is necessitated by the extremely small sample size of the datasets, relative to the number of interactions. The model is amenable to a linear time algorithm for efficient inference. Using temporal gene expression data, NETGEM was successful in identifying (i) temporal interactions and determining their strength, (ii) functional categories of the actively interacting partners and (iii) dynamics of interactions in perturbed networks. Conclusions: NETGEM represents an optimal trade-off between model complexity and data requirement. It was able to deduce actively interacting genes and functional categories from temporal gene expression data. It permits inference by incorporating the information available in perturbed networks. Given that the inputs to NETGEM are only the network and the temporal variation of the nodes, this algorithm promises to have widespread applications, beyond biological systems. The source code for NETGEM is available from https://github.com/vjethava/NETGEM

Texture and grain boundary character distribution during Equal Channel Angular Extrusion of some two-phase copper alloys

In the present work, a thorough investigation of evolution of microstructure and texture has been carried out to elucidate the evolution of texture and grain boundary character distribution (GBCD) during Equal Channel Angular Extrusion (ECAE) of some model two-phase materials, namely Cu-0.3Cr and Cu-40Zn. Texture of Cu-0.3Cr alloy is similar to that reported for pure copper. On the other hand, in Cu-40Zn alloy, texture evolution in α and β (B2) phases are interdependent. In Cu-0.3Cr alloy, there is a considerable decreases in volume fraction of low angle boundaries (LAGBs), only a slight increase in CSL boundaries, but increase in high angle grain boundaries (HAGBs) from 1 pass to 4 passes for both the routes. In the case of Cu-40Zn alloy, there is an appreciable increase in CSL volume fraction.

Strain field measurement using digital image correlation

Digital Image Correlation and Tracking (DIC/DDIT) is an optical method that employs tracking & image registration techniques for accurate 2D and 3D measurements of changes in images. This is often used to measure deformation (engineering), displacement, and strain, but it is widely applied in many areas of science and engineering. One very common application is for measuring the motion of an optical mouse.