Implementation of a cohesive zone model for crack closure analysis of rotors

The presence of a crack in a rotor introduces a local flexibility which affects its dynamic response. Moreover, the crack may open and close during the vibration period. The crack status is a function of time and also depends on the rotational speed and the vibration amplitude of the rotor. This nonlinear case is still a challenging research topic especially in the field of closing crack in the rotating shaft. A cohesive zone model is developed in order to analyze the stiffness of a crack in a rotating shaft. The proposed expression will be compared to three different crack models, namely, a breathing crack model, a switching crack model and an open crack model. Moreover, a cohesive law to predict and to analyse the stress at the crack tip is presented. The numerical model is implemented using a finite element formulation. (© 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Strong N−X⋅⋅⋅O−N Halogen Bonds: A Comprehensive Study on N‐Halosaccharin Pyridine N‐Oxide Complexes

A study of the strong N?X???^?O?N⁺ (X=I, Br) halogen bonding interactions reports 2×27 donor×acceptor complexes of N‐halosaccharins and pyridine N‐oxides (PyNO). DFT calculations were used to investigate the X???O halogen bond (XB) interaction energies in 54 complexes. A simplified computationally fast electrostatic model was developed for predicting the X???O XBs. The XB interaction energies vary from ?47.5 to ?120.3 kJ mol^?1; the strongest N?I???^?O?N⁺ XBs approaching those of 3‐center‐4‐electron [N?I?N]⁺ halogen‐bonded systems (ca. 160 kJ mol^?1). ¹H NMR association constants (K_XB) determined in CDCl₃ and [D₆]acetone vary from 2.0×10⁰ to >10⁸ m ^?1 and correlate well with the calculated donor×acceptor complexation enthalpies found between ?38.4 and ?77.5 kJ mol^?1. In X‐ray crystal structures, the N‐iodosaccharin‐PyNO complexes manifest short interaction ratios (R_XB) between 0.65–0.67 for the N?I???^?O?N⁺ halogen bond.     

Numerical display element exploiting “rag-domains” garnet films

Magnetic garnet films derived from bubble-films by lowering the magnetization have been recently illustrated and proposed as basic materials for a new type of magneto-optic display. In this paper the first operational numerical display element of this new kind is presented.     

From alpha-helix to beta-sheet--a reversible metal ion induced peptide secondary structure switch

Here we introduce a peptide model based on an alpha-helical coiled coil peptide, providing a simple system which can be used for a systematic study of the impact of different metal ions in different oxidation states on peptide secondary structure on a molecular level; histidine residues were incorporated into the heptad repeat to generate possible complexation sites for Cu2+ and Zn2+ ions.     

Möglichkeiten und Grenzen des Infrarotsehens

Résumé Le présent article a pour objet la détermination des limites et des possibilités de l'observation infra-rouge au moyen d'un dispositif optique déterminé. On décrit des possibilités susceptibles de réduire au maximum la limitation de l'information basée sur la statistique du phénomène visuel.     

A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods

A panel of 92 catechol-O-methyltransferase (COMT) inhibitors was used to examine the molecular interactions affecting their biological activity. COMT inhibitors are used as therapeutic agents in the treatment of Parkinson's disease, but there are limitations in the currently marketed compounds due to adverse side effects. This study combined molecular docking methods with three-dimensional structure-activity relationships (3D QSAR) to analyse possible interactions between COMT and its inhibitors, and to incite the design of new inhibitors. Comparative molecular field analysis (CoMFA) and GRID/GOLPE models were made by using bioactive conformations from docking experiments, which yielded q2 values of 0.594 and 0.636, respectively. The docking results, the COMT X-ray structure, and the 3D QSAR models are in agreement with each other. The models suggest that an interaction between the inhibitor's catechol oxygens and the Mg2+ ion in the COMT active site is important. Both hydrogen bonding with Lys144, Asn170 and Glu199, and hydrophobic contacts with Trp38, Pro174 and Leu198 influence inhibitor binding. Docking suggests that a large R1 substituent of the catechol ring can form hydrophobic contacts with side chains of Val173, Leu198, Met201 and Val203 on the COMT surface. Our models propose that increasing steric volume of e.g. the diethylamine tail of entacapone is favourable for COMT inhibitory activity.     

Measure Density and Extension of Besov and Triebel–Lizorkin Functions

We show that a domain is an extension domain for a Haj?asz–Besov or for a Haj?asz–Triebel–Lizorkin space if and only if it satisfies a measure density condition. We use a modification of the Whitney extension where integral averages are replaced by median values, which allows us to handle also the case \(0<p<1\). The necessity of the measure density condition is derived from embedding theorems; in the case of Haj?asz–Besov spaces we apply an optimal Lorentz-type Sobolev embedding theorem which we prove using a new interpolation result. This interpolation theorem says that Haj?asz–Besov spaces are intermediate spaces between \(L^p\) and Haj?asz–Sobolev spaces. Our results are proved in the setting of a metric measure space, but most of them are new even in the Euclidean setting, for instance, we obtain a characterization of extension domains for classical Besov spaces \(B^s_{p,q}\), \(0<s<1\), \(0<p<\infty \), \(0<q\le \infty \), defined via the \(L^p\)-modulus of smoothness of a function.