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.

Formulas for algorithmic computation of impedance matrix using general circuit constants

A set of formulas is derived from general circuit constants which facilitates formation of the impedance matrix of a power system by the bus-impedance method. The errors associated with the lumpedparameter representation of a transmission line are thereby eliminated. The formulas are valid for short lines also, if the relevant general circuit constants are employed. The mutual impedance between the added line and the existing system is not considered, but the approach suggested can well be extended to it.

Decoupling of diffusion from viscosity: Difference scenario for translational and rotational motions

Recent experiments have indicated a dramatically different viscosity dependence of the translational and the rotational diffusion coefficients in a supercooled liquid as the glass transition temperature is approached from above. While the translational motion seems to be decoupled from the rising viscosity (eta), the rotational motion seems to remain firmly coupled to eta. In order to understand the microscopic origin of this behavior, we have carried nut detailed theoretical calculations of both the quantities by using a self-consistent mode-coupling theory (MCT). it is found that when the size of the solute is same as that of the solvent molecules, the conventional MCT fails to predict the observed decoupling. The solvent inhomogeneity is found to play a decisive role in determining the decoupling. The difference in the viscosity dependence between rotation and translational diffusion coefficient is discussed.

General classical theory of spinning particles in a meson field

An exact classical theory of the motion of a point dipole in a meson field is given which takes into account the effects of the reaction of the emitted meson field. The meson field is characterized by a constant $\chi =\mu /\hslash $ of the dimensions of a reciprocal length, $\mu $ being the meson mass, and as $\chi \rightarrow $ 0 the theory of this paper goes over continuously into the theory of the preceding paper for the motion of a spinning particle in a Maxwell field. The mass of the particle and the spin angular momentum are arbitrary mechanical constants. The field contributes a small finite addition to the mass, and a negative moment of inertia about an axis perpendicular to the spin axis. A cross-section (formula (88 a)) is given for the scattering of transversely polarized neutral mesons by the rotation of the spin of the neutron or proton which should be valid up to energies of 10$^{9}$ eV. For low energies E it agrees completely with the old quantum cross-section, having a dependence on energy proportional to p$^{4}$/E$^{2}$ (p being the meson momentum). At higher energies it deviates completely from the quantum cross-section, which it supersedes by taking into account the effects of radiation reaction on the rotation of the spin. The cross-section is a maximum at E $\sim $ 3$\cdot $5$\mu $, its value at this point being 3 $\times $ 10$^{-26}$ cm.$^{2}$, after which it decreases rapidly, becoming proportional to E$^{-2}$ at high energies. Thus the quantum theory of the interaction of neutrons with mesons goes wrong for E $\gtrsim $ 3$\mu $. The scattering of longitudinally polarized mesons is due to the translational but not the rotational motion of the dipole and is at least twenty thousand times smaller. With the assumption previously made by the present author that the heavy partilesc may exist in states of any integral charge, and in particular that protons of charge 2e and - e may occur in nature, the above results can be applied to charged mesons. Thus transversely polarised mesons should undergo a very big scattering and consequent absorption at energies near 3$\cdot $5$\mu $. Hence the energy spectrum of transversely polarized mesons should fall off rapidly for energies below about 3$\mu $. Scattering plays a relatively unimportant part in the absorption of longitudinally polarized mesons, and they are therefore much more penetrating. The theory does not lead to Heisenberg explosions and multiple processes.

Severe diffraction anisotropy, rotational pseudosymmetry and twinning complicate the refinement of a pentameric coiled-coil structure of NSP4 of rotavirus

The crystal structure of the region spanning residues 95-146 of the rotavirus nonstructural protein NSP4 from the asymptomatic human strain ST3 was determined at a resolution of 2.5 angstrom. Severe diffraction anisotropy, rotational pseudo-symmetry and twinning complicated the refinement of this structure. A systematic explanation confirming the crystal pathologies and describing how the structure was successfully refined is given in this report.

Study of dendrite growth in a rotational flow field

A numerical model to study the growth of dendrites in a pure metal solidification process with an imposed rotational flow field is presented. The micro-scale features of the solidification are modeled by the well-known enthalpy technique. The effect of flow changing the position of the dendrite is captured by the Volume of Fluid (VOF) method. An imposed rigid-body rotational flow is found to gradually transform the dendrite into a globular microstructure. A parametric study is carried out for various angular velocities and the time for merger of dendrite arms is compared with the order estimate obtained from scaling.

Structure constants of beta deformed super Yang-Mills

We study the structure constants of the N = 1 beta deformed theory perturbatively and at strong coupling. We show that the planar one loop corrections to the structure constants of single trace gauge invariant operators in the scalar sector is determined by the anomalous dimension Hamiltonian. This result implies that 3 point functions of the chiral primaries of the theory do not receive corrections at one loop. We then study the structure constants at strong coupling using the Lunin-Maldacena geometry. We explicitly construct the supergravity mode dual to the chiral primary with three equal U(1) R-charges in the Lunin-Maldacena geometry. We show that the 3 point function of this supergravity mode with semi-classical states representing two other similar chiral primary states but with large U(1) charges to be independent of the beta deformation and identical to that found in the AdS(5) x S-5 geometry. This together with the one-loop result indicate that these structure constants are protected by a non-renormalization theorem. We also show that three point function of U(1) R-currents with classical massive strings is proportional to the R-charge carried by the string solution. This is in accordance with the prediction of the R-symmetry Ward identity.

A DYNAMO MODEL OF MAGNETIC ACTIVITY IN SOLAR-LIKE STARS WITH DIFFERENT ROTATIONAL VELOCITIES

We attempt to provide a quantitative theoretical explanation for the observations that Ca II H/K emission and X-ray emission from solar-like stars increase with decreasing Rossby number (i.e., with faster rotation). Assuming that these emissions are caused by magnetic cycles similar to the sunspot cycle, we construct flux transport dynamo models of 1M(circle dot) stars rotating with different rotation periods. We first compute the differential rotation and the meridional circulation inside these stars from a mean-field hydrodynamics model. Then these are substituted in our dynamo code to produce periodic solutions. We find that the dimensionless amplitude f(m) of the toroidal flux through the star increases with decreasing rotation period. The observational data can be matched if we assume the emissions to go as the power 3-4 of f(m). Assuming that the Babcock-Leighton mechanism saturates with increasing rotation, we can provide an explanation for the observed saturation of emission at low Rossby numbers. The main failure of our model is that it predicts an increase of the magnetic cycle period with increasing rotation rate, which is the opposite of what is found observationally. Much of our calculations are based on the assumption that the magnetic buoyancy makes the magnetic flux tubes rise radially from the bottom of the convection zone. Taking into account the fact that the Coriolis force diverts the magnetic flux tubes to rise parallel to the rotation axis in rapidly rotating stars, the results do not change qualitatively.

Dissimilar friction stir welding between aluminum alloy and magnesium alloy at a low rotational speed

A sound weld was obtained between 2024-T3 Al alloy and AZ31B-O Mg alloy dissimilar metal plates of 5 mm thickness, at a rotational speed of 300 rev min(-1) and at a welding speed of 50 mm min(-1). One of the parameter studied was, the effect of interface offset variation, on the quality and properties of the welded samples and on the thickness of intermetallic layer formed in the welded samples. The intermetallic layer at the midst of the weld volume contains intermetallic compounds Al12Mg17 and Al3Mg2. Highest tensile strength of 106.86 MPa, corresponding tensile joint efficiency of 44.52% and corresponding elongation 1.33% were obtained for the tensile sample, with interface offset of 0.66 mm from zero interface offset in retreating side and with approximate least intermetallic thickness of 1.2 mu m. Dissimilar friction stir welded joint samples had failed completely in brittle fracture mode; the position of tensile fracture was located at the midst of intermetallic layer, which had maximum hardness and minimum ductility. The nano hardness values fluctuate in the weld nugget owing to dynamic recrystallization of alloy materials and formation of brittle intermetallic compounds of alloy materials in the weld nugget; maximum hardness of 10.74 GPa occurred for the sample with least intermetallic thickness of 1.2 mu m. (C) 2014 Elsevier B.V. All rights reserved.

Dissociation Constants of Weak Acids from ab Initio Molecular Dynamics Using Metadynamics: Influence of the Inductive Effect and Hydrogen Bonding on pK(a) Values

The theoretical estimation of the dissociation constant, or pK(a), of weak acids continues to be a challenging field. Here, we show that ab initio CarParrinello molecular dynamics simulations in conjunction with metadynamics calculations of the free-energy profile of the dissociation reaction provide reasonable estimates of the pK(a) value. Water molecules, sufficient to complete the three hydration shells surrounding the acid molecule, were included explicitly in the computation procedure. The free-energy profiles exhibit two distinct minima corresponding to the dissociated and neutral states of the acid, and the difference in their values provides the estimate for pK(a). We show for a series of organic acids that CPMD simulations in conjunction with metadynamics can provide reasonable estimates of pK(a) values. The acids investigated were aliphatic carboxylic acids, chlorine-substituted carboxylic acids, cis- and trans-butenedioic acid, and the isomers of hydroxybenzoic acid. These systems were chosen to highlight that the procedure could correctly account for the influence of the inductive effect as well as hydrogen bonding on pK(a) values of weak organic acids. In both situations, the CPMD metadynamics procedure faithfully reproduces the experimentally observed trend and the magnitudes of the pK(a) values.

Optical Factors Determined by the T-matrix Method in Turbidity Measurement of Absolute Coagulation Rate Constants

Turbidity measurement for the absolute coagulation rate constant of suspensions has been extensively adopted because of its simplicity and easy implementation. A key factor to derive the rate constant from experimental data is how to theoretically evaluate the so-called optical factor involved in calculating the extinction cross section of doublets formed in the aggregation. In a previous paper, we have shown that compared with other theoretical approaches, the T-matrix method provides a robust solution to this problem and is effective in extending the applicability range of the turbidity methodology as well as increasing measurement accuracy. This paper will provide a more comprehensive discussion about the physical insight of using the T-matrix method in turbidity measurement and associated technical details. In particular, the importance of ensuring the correct value for the refractive indices for colloidal particles and the surrounding medium used in the calculation is addressed because the indices generally vary with the wavelength of the incident light. The comparison of calculated results with experiments shows that the T-matrix method can correctly calculate optical factors even for large particles, whereas other existing theories cannot. In addition, the calculated data of the optical factor by the T-matrix method for a range of particle radii and incident light wavelengths are listed.