Modeling,simulation and validation of material flow on conveyor belts

In this paper a model comparison approach based on material flow systems is investigated that is divided into a microscopic and a macroscopic model scale. On the microscopic model scale particles are simulated using a model based on Newton dynamics borrowed from the engineering literature. Phenomenological observations lead to a hyperbolic partial differential equation on the macroscopic model scale. Suitable numerical algorithms are presented and both models are compared numerically and validated against real-data test settings.     

Convergence analysis of high-order time-splitting pseudo-spectral methods for rotational Gross–Pitaevskii equations

A convergence analysis of time-splitting pseudo-spectral methods adapted for time-dependent Gross–Pitaevskii equations with additional rotation term is given. For the time integration high-order exponential operator splitting methods are studied, and the space discretization relies on the generalized-Laguerre–Fourier spectral method with respect to the $(x,y)$ -variables as well as the Hermite spectral method in the $z$ -direction. Essential ingredients in the stability and error analysis are a general functional analytic framework of abstract nonlinear evolution equations, fractional power spaces defined by the principal linear part, a Sobolev-type inequality in a curved rectangle, and results on the asymptotical distribution of the nodes and weights associated with Gauß–Laguerre quadrature. The obtained global error estimate ensures that the nonstiff convergence order of the time integrator and the spectral accuracy of the spatial discretization are retained, provided that the problem data satisfy suitable regularity requirements. A numerical example confirms the theoretical convergence estimate.     

Ab initio calculation of magnetic properties by the “direct” IGLO method

A direct method for the ab initio calculation of the magnetic susceptibility and chemical shielding tensors based on the individual gauge for localized molecular orbitals (IGLO) formalism is introduced. “Direct” in this context means we avoid storing the two-electron repulsion integrals in favor of recalculating them whenever necessary. In conjunction with the Direct-SCF package TURBOMOLE Direct IGLO (DIGLO) permits calculation of magnetic second-order properties for large molecules by minimizing peripheral disc storage requirements. The size of the molecules to be treated is limited only by the amount of CPU time available. The performance of DIGLO is demonstrated for some selected examples.     

A Collocation Code for Singular Boundary Value Problems in Ordinary Differential Equations

We present a MATLAB package for boundary value problems in ordinary differential equations. Our aim is the efficient numerical solution of systems of ODEs with a singularity of the first kind, but the solver can also be used for regular problems. The basic solution is computed using collocation methods and a new, efficient estimate of the global error is used for adaptive mesh selection. Here, we analyze some of the numerical aspects relevant for the implementation, describe measures to increase the efficiency of the code and compare its performance with the performance of established standard codes for boundary value problems.     

Weak Covering at Large Cardinals

We show that weakly compact cardinals are the smallest large cardinals k where k⁺ < k⁺ is impossible provided 0^# does not exist. We also show that if k^+Kc < k⁺ for some k being weakly compact (where K^c is the countably complete core model below one strong cardinal), then there is a transitive set M with M ? ZFC + “there is a strong cardinal”.     

Multiple fractures produced by the bending of brittle beams

This paper describes experiments where the bending of beams results in two or more fractures being formed, apparently simultaneously. This is explained in terms of the stress waves emitted by the initial fracture process. It is shown that three separate types of secondary fracture may occur as a result of the interaction between the stress pulses produced by the initial fracture and the loading stresses already present in the beam. In treating these problems it has been found helpful to use an analytical solution for the bending wave propagated when a semi-infinite beam, which is subjected to a constant bending moment, is suddenly unloaded at the free end. In modelling the longitudinal stress pulse produced by the fracture we have used a simplified model which assumes that the forcing function on the fracture plane is a force field equal to the resultant force acting on the unbroken portion of the fracture surface prior to the onset of fracture.     

Photophysics of a Ruthenium 4H‐Imidazole Panchromatic Dye in Interaction with Titanium Dioxide

The photophysics of bis(4,4′‐di‐tert‐butyl‐2,2′‐bipyridine‐κ²N,N′)[2‐(4‐carboxyphenyl)‐4,5‐bis(p‐tolylimino‐κN)imidazolato]ruthenium(II) hexafluorophosphate is investigated, both in solution and attached to a nanocrystalline TiO₂ film. The studied substitution pattern of the 4H‐imidazole ligand is observed to block a photoinduced structural reorganization pathway within the 4H‐imidazole ligand that has been previously investigated. Protonation at the 4H‐imidazole ring decreases the excited‐state lifetime in solution. When the unprotonated dye is anchored to TiO₂, photoinduced electron injection occurs from thermally nonrelaxed triplet metal‐to‐ligand charge transfer (³MLCT) states with a characteristic time constant of 0.5 ps and an injection efficiency of roughly 25 %. Electron injection from the subsequently populated thermalized ³MLCT state of the dye does not take place. The energy of this state seems to be lower than the conduction band edge of TiO₂.     

The kinetics of the nitrate radical self-reaction

This article describes the first direct determination of the rate coefficient for the self-reaction between two NO₃ radicals. A laser photolysis technique was used to generate NO₃, and time-resolved decays of NO₃ were followed after stopping the photolysis. The products of the reaction are inferred to be NO₂ and O₂. The derived rate coefficient at room temperature for the self-reaction of (2.3 ± 0.8) ×10^?16 cm³ molecule^?1s^?1 is in excellent agreement with the only other data, which were obtained in an indirect study. Consideration is given to the magnitude and influence of secondary chemistry and to the participation of FO in the chemistry of the NO₃ buildup phase. The studies were conducted over a pressure range of 8 to 100 torr in helium. No clear pressure dependence was observed, and some tentative inferences are drawn both from this result and from the absolute magnitude of the rate coefficient about the mechanism of the reaction. There is apparently no role for the reaction in the chemistry of the atmosphere. © 1993 John Wiley & Sons, Inc.