Structural instability during rolling of tungsten in terms of nonlinear thermodynamics

Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 3, pp. 47–55, March, 1991.     

Fluorides of ruthenium and chromium: Theoretical studies

The electronic and structural characteristics of CrF₅, CrF₄, RuF₅ and RuF₄ were studied. Ab initio (SCF-CI) calculations were performed with different structures and spin states for each complex. The favored conformation always corresponds to the highest multiplicity: doublet for CrF₅ in D_3h, triplet for CrF₄ in T_d, quadruplet for RuF₅ in C_4v and quintuplet for RuF₄ in D_4h symmetry.     

The structure of the nematic-isotropic interface in polymer systems

The structure of the nematic-isotropic interfacial layer is studied theoretically for systems formed by rod-like and persistent macromolecules. It is shown that the width of interfacial layer is normally of the order of the straight part of a molecule. This allows us to use the approach which describes intermolecular interactions phenomenologically (i.e. it allows us to consider all interactions), at the same time this approach describes molecular flexibility microscopically (i.e. it allows us to study the effects of flexibility correctly). It was found, that non-monotonic gradient profiles in the surface layer of the order parameter or of the concentration of molecules as a function of the coordinate perpendicular to the interface are possible. For example, a thin layer with abnormal ordering of molecules along the surface may exist near the interface for some systems.     

Kinetics and mechanism of oxidation of indigo carmine by hypohalites

Kinetics of oxidation of indigo carmine (IC) by sodium hypohalites, NaOX (X ? Cl or Br), in alkaline buffer of pH 9–11 has been studied spectrophotometrically at λ = 610 nm. The experimental rate law obtained is ?d[IC]/dt = k[OX^?][IC][OH^?]^x where x <1. Variation of ionic strength or dielectric constant of the medium had no effect on the reaction rate while the addition of halide ions slightly retarded the rate. A most plausible mechanism proposed on the basis of experimental results involves the formation of isatin sulphonate which undergoes further oxidation to anthranilate. Activation parameters have been evaluated.     

Scanning LLL x-ray interferometry

A new formalism is presented for the theory of scanning LLL x-ray interferometry, which takes account also of the amount of x-ray absorption and of crystal yawing. It is based on the Takagi approach to the dynamical theory of x-ray diffraction and uses, to a great extent, the formalism of quantum mechanics, in order to reduce the algebraic complexity of the Ewald-von Laue approach. The formalism presented here is an easy-to-handle tool for the study of x-ray propagation in multicrystal systems and for the investigation into deviations of the travelling-fringe period from the spacing of diffracting planes, as it explains how interference features change when moving in paramater space.     

Spectroscopic imaging display and analysis.

A system for display of magnetic resonance (MR) spectroscopic imaging (SI) data is described which provides for efficient review and analysis of the multidimensional spectroscopic and spatial data format of this technique. Features include the rapid display of spectra from selected image voxels, formation of spectroscopic images, spectral and image data processing operations, methods for correlating spectroscopic image data with high resolution 1H MR images, and hardcopy facilities. Examples are shown for 31P and 1H spectroscopic imaging studies obtained in human and rat brain.     

Short-range order in miscible polymer blends: A monte carlo study

Local ordering in miscible binary polymer blends with strong attractive interactions between the two types of chains was investigated by computer simulation of allowable conformations on an incompressible cubic lattice. A tendency toward maximum ordering (in which chains pack in alternate parallel rows) is shown by the calculation of pair correlations and in “snapshots” of the mixtures. A specific directional interaction is not necessarily required for ordering. A comparison of these results with those recently obtained using mean-field theory is presented. The heat capacity of mixing was also calculated and found to be positive, with a value close to that reported experimentally.