Global optimization and simulated annealing

In this paper we are concerned with global optimization, which can be defined as the problem of finding points on a bounded subset of ⁿ in which some real valued functionf assumes its optimal (maximal or minimal) value.We present a stochastic approach which is based on the simulated annealing algorithm. The approach closely follows the formulation of the simulated annealing algorithm as originally given for discrete optimization problems. The mathematical formulation is extended to continuous optimization problems, and we prove asymptotic convergence to the set of global optima. Furthermore, we discuss an implementation of the algorithm and compare its performance with other well-known algorithms. The performance evaluation is carried out for a standard set of test functions from the literature.     

Hydrothermal synthesis of porous materials from sepiolite

In order not only to manufacture a tough porous material from sepiolite but also to sustain the inherent properties of the sepiolite, a hydrothermal experiment was carried out under saturated steam pressure at 473 K for up to 24 h by mixing slaked lime. The experimental results show that the addition of slaked lime exerts a positive effect on the strength development, and the strength enhancement is found to be due to tobermorite and calcium silicate hydrate (CSH) gel formation. Curing time seems to condition the strength development. A fine particle size of sepiolite improves its activity during the hydrothermal process, thus offering a higher strength and quicker hardening rate of the synthesized specimen. The acid activation also has a beneficial effect on the strength development. The hardening mechanism of the synthesized specimen is different between the specimens synthesized with or without acid activation. The strength enhancement for sepiolite with acid activating is due mainly to CSH gel formation, instead of tobermorite formation without acid activation.     

Searching for in silico predicted metabolites and designer modifications of (cortico)steroids in urine by high‐resolution liquid chromatography/time‐of‐flight mass spectrometry

Glucocorticosteroids are a restricted class of substances and appear on the ‘in‐competition’ prohibited list of the World Anti‐Doping Agency (WADA). Analysis of glucocorticosteroids is complicated since they show significant phase 1 and 2 metabolism in the human body and are excreted into urine in concentrations in the µg/L range. Full scan, high‐resolution time‐of‐flight mass spectrometry analysis generates information on all ionisable components in urine, including known and unknown metabolites of steroids and even designer modifications of anabolic steroids. However, evaluation of the data obtained can be difficult and time‐consuming because of the need to differentiate between endogenous components and compounds of interest. MetaboLynx?, a spectral and chromatographic search program, was modified for the determination of in silico predicted metabolites of glucocorticosteroids and designer modifications of anabolic steroids in human urine. Spiked urine samples were successfully screened for known components in a targeted approach and for unknown species in a non‐targeted approach using data filtering to limit potential false‐positives. A simplified combined approach of targeted and untargeted screening was used for the detection of metabolites and designer modifications of existing compounds. This approach proved successful and showed its strength in the detection of tetrahydrogestrinone (THG), a designer modification of gestrinone. THG was positively detected in a spiked urine sample and correctly identified as a twofold hydrogenation of gestrinone. The developed screening method can easily be adapted to specific needs and it is envisaged that a similar approach would be amendable to the discovery of metabolites or designer modifications of other compounds of interest. Copyright © 2009 John Wiley & Sons, Ltd.     

Eine Modification des Nitrometers

Ohne Zusammenfassung     

Comparison of three large-eddy simulations of shock-induced turbulent separation bubbles

Three different large-eddy simulation investigations of the interaction between an impinging oblique shock and a supersonic turbulent boundary layer are presented. All simulations made use of the same inflow technique, specifically aimed at avoiding possible low-frequency interferences with the shock/boundary-layer interaction system. All simulations were run on relatively wide computational domains and integrated over times greater than twenty five times the period of the most commonly reported low-frequency shock-oscillation, making comparisons at both time-averaged and low-frequency-dynamic levels possible. The results confirm previous experimental results which suggested a simple linear relation between the interaction length and the oblique-shock strength if scaled using the boundary-layer thickness and wall-shear stress. All the tested cases show evidences of significant low-frequency shock motions. At the wall, energetic low-frequency pressure fluctuations are observed, mainly in the initial part of interaction.     

Solid-state NMR of a paramagnetic DIAD-FeII catalyst: sensitivity, resolution enhancement, and structure-based assignments

A general protocol for the structural characterization of paramagnetic molecular solids using solid-state NMR is provided and illustrated by the characterization of a high-spin Fe(II) catalyst precursor. We show how good NMR performance can be obtained on a molecular powder sample at natural abundance by using very fast (>30 kHz) magic angle spinning (MAS), even though the individual NMR resonances have highly anisotropic shifts and very short relaxation times. The results include the optimization of broadband heteronuclear (proton-carbon) recoupling sequences for polarization transfer; the observation of single or multiple quantum correlation spectra between coupled spins as a tool for removing the inhomogeneous bulk magnetic susceptibility (BMS) broadening; and the combination of NMR experiments and density functional theory calculations, to yield assignments.