Simulation of the thermal fragmentation of fullerene C60

Defect formation and annealing processes in fullerene C₆₀ at T = (4000–6000) K are studied using molecular dynamics with a tight-binding potential. The cluster lifetime until fragmentation, which proceeds, as a rule, through the loss of a C₂ dimer, has been found as a function of temperature. The activation energy and the frequency factor in the Arrhenius equation for the fragmentation rate have been found to be E _a = (9.2 ± 0.4) eV and A = (8 ± 1) × 10¹⁹s^?1. It is shown that fragmentation can occur already after the C₆₀ cluster loses its spherical shape. This fact must be taken into account in theoretical calculations of E _a.     

Correlation corrections based on the Schrödinger equation with a local potential

A compromise version of calculation of the ground state electronic energy is proposed that combines both the density functional theory and the wave function formalism. Single-particle orbitals and energies are determined by solving the Kohn-Sham equations with a local effective potential, which depends on the parameters determined by the variational principle. Correlation corrections are calculated using the Rayleigh-Schrödinger perturbation theory in the zero-order approximation of the Möller-Plesset theory. The specific features of the expressions for the corrections to the wave function and the energy determined in terms of the Kohn-Sham orbitals are considered. This approach, in contrast to the well-known optimized effective potential method, can be applied with equal computational expenditures to both atoms and molecules. A comparative analysis for 20 helium-like atoms showed that the scheme proposed provides better agreement with the “exact” values of the energy in the second order of the perturbation theory in comparison with the results obtained using the conventional exchange-correlation potentials BLYP and PW91. A similar trend is also observed for diatomic hydrides (from LiH to FH), although, in contrast to the atoms, the deviations from the experimental estimates of the energy are less systematic.     

Accelerating Galerkin BEM for linear elasticity using adaptive cross approximation

The adaptive cross approximation (ACA) algorithm (Numer. Math. 2000; 86 :565–589; Computing 2003; 70 (1):1–24) provides a means to compute data‐sparse approximants of discrete integral formulations of elliptic boundary value problems with almost linear complexity. ACA uses only few of the original entries for the approximation of the whole matrix and is therefore well‐suited to speed up existing computer codes. In this article we extend the convergence proof of ACA to Galerkin discretizations. Additionally, we prove that ACA can be applied to integral formulations of systems of second‐order elliptic operators without adaptation to the respective problem. The results of applying ACA to boundary integral formulations of linear elasticity are reported. Furthermore, we comment on recent implementation issues of ACA for non‐smooth boundaries. Copyright © 2006 John Wiley & Sons, Ltd.     

Assessment of thermal expansion coefficient of methylsilsesquioxane thin film

For the methylsilsesquioxane film whose optical birefringence is almost zero, it was recently reported that its vertical thermal expansion coefficient (CTE) was approximately one order of magnitude larger than the lateral CTE. Though the birefringence is not an absolute predictor of anisotropic behavior, the discrepancy in both the CTEs was so remarkable that it was essential to investigate whether the anisotropy was intrinsic property or not. If the effect of Poisson's ratio is considered in the calculation of the vertical CTE and when elastic modulus measured by surface acoustic wave spectroscopy is used in the assessment of the lateral CTE, both the CTEs are coincident with each other. Therefore, it can be concluded that the discrepancy in the CTEs can be attributed to a higher in‐plane polymer chain orientation but it can also arise from the misleadingly assumed modulus and Poisson's ratio. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 3109–3120, 2006     

The effect of linguistic entropy on speech perception in noise in young and elderly listeners.

The rationale for a method to quantify the information content of linguistic stimuli, i.e., the linguistic entropy, is developed. The method is an adapted version of the letter-guessing procedure originally devised by Shannon [Bell Syst. Tech. J. 30, 50-64 (1951)]. It is applied to sentences included in a widely used test to measure speech-reception thresholds and originally selected to be approximately equally redundant. Results of a first experiment reveal that this method enables one to detect subtle differences between sentences and sentence lists with respect to linguistic entropy. Results of a second experiment show that (1) in young listeners and with the sentences employed, manipulating linguistic entropy can result in an effect on SRT of approximately 4 dB in terms of signal-to-noise ratio; (2) the range of this effect is approximately the same in elderly listeners.     

Exact solutions inU 4 gravity. I. The ansatz for self double dual curvature

We investigate the energy-momentum and spin field equations of gravity theory on a Riemann-Cartan space-time (including metric and torsion,U ₄-manifold). The structure of the rather complicated nonlinear differential equations of second order is made considerably easier to survey by decomposing curvature into its self and anti-self double dual parts. This leads to an obvious ansatz for the self double dual curvature, whereby the field equations are reduced to Einstein's equations with cosmological term. To solve the double dual ansatz, we choose proper variables adopted to its double duality, and perform a (3+1)-decomposition of exterior calculus. We examine these equations further on a Kerr background with cosmological constant for the Riemannian geometry.     

Spectral-luminescent properties of water-alcohol solutions of coumarin derivatives with additions of lithium chloride

Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 54, No. 6, pp. 965–969, June, 1991.