Correlations between dynamical properties and features of potential energy surfaces for the light atom transfer reactions O+HCl→OH+Cl AND Cl+HCl→ClH+Cl

A three-dimensional quasiclassical trajectory study of the dynamics of the light atom transfer reaction O(³P) + HCl(ν=0)→ OH + Cl was carried out employing two LEPS potential energy surfaces (I and II). Attention was focused mainly on three-dynamical properties; the oscillatory behavior of partial cross sections as a function of collision energy; the rotational excitation of the products; and the influence of reagent rotation on reactivity. Distinct differences were found between surfaces I and II with respect to these properties. The examination of individual trajectories indicated that there is a significant difference in the nature of these surfaces. While surface I is governed by weak repulsive forces, surface II is governed by strong attractive forces which tend to direct the reactants toward a collinear geometry. The present results confirm conclusions reached from an earlier study of the reaction Cl+HCl→ClH+Cl concerning correlations between dynamical properties and features of potential energy surfaces. For surfaces of the type that we termed HREP, since they are of repulsive nature and they lead to highly rotationally excited products, no significant oscillations of partial cross sections are obtained and reagent rotation promotes the reaction. On the other hand, for surfaces of the type that we termed COLD (collinearly directing), since they tend to direct the reactants toward a collinear geometry and form rotationally “cold” products, significant oscillations of partial cross sections are obtained and reagent rotation causes a decline in reactivity.     

The Barnett approximation in the theory of hydrodynamic fluctuations

The Langevin dynamics and fluctuational-dissipative relationships for the hydrodynamic fluctuations for systems which are described in the third Barnett order with respect to the gradients of the hydrodynamic variables are generalized on the basis of a kinetic approach.     

Automatic error correction in inflected languages

Systems for automatic detection and correction of spelling errors in natural language texts are considered. The development of such systems for both English and Russian (and for inflected languages in general, including all Slavic languages) is discussed. An approach associated with morphological analysis of the wordforms in the given text is described. The topics considered in the paper include the main methods of automatic spelling correction, levels of automation of the spelling error correction process, the effect of the type of computer used, the use of spelling error correctors in a stand-alone mode and in combination with word-processing software, and the maintenance of auxiliary dictionaries.Translated from Itogi Nauki i Tekhniki, Seriya Teoriya Veroyatnostei, Matematicheskaya Statistika, Teoreticheskaya Kibernetika, Vol. 28, pp. 111–139, 1988.     

Polynomial-time computation of the degree of a dominant morphism in zero characteristic. II

Consider a projective algebraic variety W which is an irreducible component of the set of all common zeros of a family of homogeneous polynomials of degrees less than d in n + 1 variables over a field of zero characteristic. Consider a dominant rational morphism from W to W′ given by homogeneous polynomials of degree d′. We suggest algorithms for constructing objects in general position related to this morphism. They generalize some algorithms from the first part of the paper to the case dim W > dim W′. These algorithms are deterministic and polynomial in (dd′)n and the size of the input. Bibliography: 12 titles. __________ Translated from Zapiski Nauchnykh Seminarov POMI, Vol. 325, 2005, pp. 181–224.     

EXPRESSIONS FOR PREDICTING FUNDAMENTAL NATURAL FREQUENCIES OF NON-CYLINDRICAL HELICAL SPRINGS

Numerical and analytical studies are performed for the free vibration analysis of non-cylindrical (conical, barrel and hyperboloidal types) helical springs. The stiffness matrix method is used in the numerical analysis. A total of 12 degrees of freedom (six displacements and six rotations) is described for an element. The exact element stiffness matrix and the exact concentrated element inertia matrix are used in the formulation. The rotary inertia, the shear and extensional deformation effects are considered in the analysis. Comparison of the numerical results with the reported results obtained numerically and experimentally gives satisfactory values. After verification of the numerical frequencies, the non-dimensional fundamental frequencies of fixed-fixed non-cylindrical helical springs with circular section are expressed in a simple formula with a maximum absolute relative error of 5% using those numerical values for the constant helix pitch angles (5°, 10°, and 15°). These expressions restricted to the fundamental frequencies are also verified with ANSYS results.     

Semi‐analytical integration of the 8‐node plane element stiffness matrix using symbolic computation

The semi‐analytical integration of an 8‐node plane strain finite element stiffness matrix is presented in this work. The element is assumed to be super‐parametric, having straight sides. Before carrying out the integration, the integral expressions are classified into several groups, thus avoiding duplication of calculations. Symbolic manipulation and integration is used to obtain the basic formulae to evaluate the stiffness matrix. Then, the resulting expressions are postprocessed, optimized, and simplified in order to reduce the computation time. Maple symbolic‐manipulation software was used to generate the closed expressions and to develop the corresponding Fortran code. Comparisons between semi‐analytical integration and numerical integration were made. It was demonstrated that semi‐analytical integration required less CPU time than conventional numerical integration (using Gaussian‐Legendre quadrature) to obtain the stiffness matrix. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2006     

Nonlinear Theory of Spectra of Thermally Stimulated Currents in Complex Crystals with Hydrogen Bonds

The nonlinear theory of thermally stimulated depolarization currents is developed. The theory explains the processes of hetero- and homocharge relaxation in complex crystals with hydrogen bonds and allows the relaxation oscillator parameters to be calculated using the quadratic approximation for the external electric field.     

Conformational analysis of dipeptide‐derived polyisocyanides

The conformational properties of polymers derived from isocyanodipeptides have been investigated with a combination of model calculations, X‐ray diffraction, and circular dichroism spectroscopy. Depending on the configuration of the side chains, defined arrays of hydrogen bonds along the polymeric backbone are formed. This leads to a well‐defined conformation as, for example, expressed in the formation of lyotropic liquid‐crystalline phases and increased helical stability. Upon the disruption of the hydrogen bonds by a strong acid, a less well‐defined macromolecular conformation is observed. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 1725–1736, 2003     

Nonequilibrium Ionization by Vibrationally Excited Molecules in Supersonic Flows

The results of experimental investigations on thermal nonequilibrium ionization in CO₂: N₂: He mixtures are presented. Measurements of electron density, n_e, in vibrationally excited nitrogen were made in a supersonic flow with different CO₂ contents as well as in a CO₂: N₂: He = 1 : 5 : 4 mixture laser gas. The mixtures were heated in a shock tube and expanded through a supersonic nozzle. Furthermore, supersonic mixing of N₂ and CO₂ + He was used in some experiments. The measured values of n_e in the plenum chamber and in the supersonic nozzle are reported, and the processes responsible for nonequilibrium ionization in a laser-active medium are discussed.