Thermoelastoplastic deformation of a thick-walled cylinder with a radial crack

The thermoelastoplastic fracture mechanics problem of a thick-walled cylinder subjected to internal pressure and a nonuniform temperature field is solved by the method of elastic solutions combined with the finite-element method. The correctness of the solution is provided by using the Barenblatt crack model, in which the stress and strain fields are regular. The elastoplastic problem of a cracked cylinder subjected to internal pressure and a nonuniform temperature field are solved. The calculation results are compared with available data. __________ Translated from Prikladnaya Mekhanika i Tekhnicheskaya Fizika, Vol. 49, No. 3, pp. 173–183, May–June, 2008.     

Low energy properties of identical and strongly correlated particles

Interesting qualitative consequences can arise from the quantum mechanical identity among strongly correlated particles that carry spin. This is demonstrated for properties connected with the low energy excitations in molecular and electronic systems. Spatial permutations among the identical particles are used as the key features. The particular behaviour of rotational tunneling molecules or molecular parts under the influence of dissipation are discussed together with the consequences arising for conversion transitions. The relationship between the thermal shifting of the tunneling line and the conversion rate at low and at elevated temperatures is explicated. The valuable information, that can be extracted from the conversion behaviour after isotopical substitution, is explained in detail. At low temperatures qualitative changes are predicted for the conversion rate by deuteration. Weakly hindered rotors show, also experimentally, drastic isotopic effects. The second part is devoted to finite systems of strongly interacting electrons that appear in semi-conductor nano-structures. The lowest excitation energies are strongly influenced by the interaction. They can be understood and determined starting from the limit of crystallized electrons by introducing localized many particle ‘pocket states’. The energy levels show multiplet structure, in agreement with numerical results. The total electron spin, associated with the low energy excitations, is crucially important for the nonlinear transport properties through quantum dots. It allows for instance to explain the appearance of negative differential conductances.     

In vitro screening of the action of non-steroidal anti-inflammatory drugs on hypochlorous acid-induced hyaluronan degradation

The antioxidative effect of two non-steroidal anti-inflammatory drugs was studied in vitro by measuring the kinetics of degradation of high-molecular weight hyaluronan (HA) in a system comprising hypochlorous acid + CuCl₂ + ascorbic acid using a Brookfield rotational viscometer equipped with a Teflon cup and spindle of coaxial cylindrical geometry. The changes in HA chemical structure were investigated by chemiluminometry. When sodium naproxen was added to the system during a running degradative process its inhibitory effect was clearly shown. The inhibition was dependent on the drug concentration. However, when this drug was added to the system before the initiation of HA degradation, no inhibition was seen even at the highest drug concentration tested. The inhibitory effect of acetylsalicylic acid was achieved with a relatively low concentration of the drug and was independent of the experimental model used.     

绕圆柱体自由表面磁流体流动和传热的研究

本文对在不同雷诺数下,绕圆柱体的磁流体自由表面流动及传热进行了模拟,分析了磁场对绕流圆柱尾迹和涡分离的影响,获得了两种雷诺数下的电磁力密度、流场和温度场分布。结果表明,磁场不仅影响了流动的形态,而且对湍流有抑制作用,降低了自由表面的更新机制,从而减少了传热能力;在相同的Hartmann数下,相比低雷诺数下的流动换热情况,高雷诺数下的湍流不能被完全抑制,自由表面与尾迹的相互作用也较强,因而自由表面换热也较强。     

Theory of oscillatory experiments with a coaxial cylinder viscometer

Equations are derived for the coaxial cylinder system in the combined oscillatory and steady-state shear mode. The limitations of the use of the various equations are presented. If the usual linear equations are used, the main limitation, in the case of oscillatory shear only, is that the frequency of measurement should be below 0.016 | ^*|/(r ₂ –r ₁ )². Here | ^*| is the modulus of the complex viscosity, is the density of the liquid andr ₁ andr ₂ are the radii of the cylinders. Furthermore it is shown that there is a small error in the numerical factor of the usually applied equations. The calculations are set up in such a way that extension to higher harmonics follows in a natural way. An experimental example illustrates the use of the derived equations.     

π-Bindungsbeitrag in Boranen, 2. Mitt.:Ab initio- und Kraftfeld-Rechnungen von Vinyldifluorboran

Ab initio calculations on vinyldifluoroborane yield a -contribution of 23 kJ/mol (5.5 kcal/mol) mainly due to the C=C bond and not to the lone pairs of the fluorine atoms. The rotational barrier was also determined. The force field calculations favour the interpretation of the bond structure derived from the theab initio results.

     

Relationship of rotational correlation time from EPR spectroscopy and protein-membrane interaction

A study was carried out to determine if rotational correlation time of spin-labeled hen egg lysozyme (HEL) interacting with ultrafiltration membranes could be used to infer protein-membrane interaction. Polysulfone and cellulosic membranes, which have notably different adsorption properties, and membranes with varying pore sizes were used in this study. Based on this study, it was determined that the rotational correlation time does reflect variations in protein adsorption and pore plugging on membranes. The rotational correlation times for the highly adsorbent polysulfone (2.82 × 10⁻⁸ s) were significantly higher than those obtained from proteins on cellulosic membranes (0.62 × 10⁻⁸ s) and from those in solution (0.17 × 10⁻⁸ s). Rotational correlation time was also increased due to steric hindrance associated with pore plugging, although it was not as significant as the adsorption effect. This study indicates that the rotational time constant can be used to infer the type of protein-membrane interaction.     

Forces in molecular recognition: Comparison of experimental data and molecular mechanics calculations

Summary NMR studies of the rotation barrier of the disaccharide of the glycopeptide antibiotic vancomycin have been used to test the performance of computer simulation techniques using molecular mechanics. In the absence of any solvated water, no correlation could be found between experiment and calculation. By introducing solvent water molecules into the binding region of the antibiotic, the NMR results could be simulated both qualitatively and quantitatively within experimental error without using massive computational resources.     

Conformational behaviour of 2,2′-bipyrrole

The rotational potential around the interannular bond in 2,2-bipyrrole has been calculated making use of standard minimal STO-3G and split valence 4-31G basis sets. Geometrical optimization concerning the most significant interannular internal parameters has been performed with both basis sets. The trans conformer is predicted to be more stable than the cis. The minimal basis set predicts the existence of a cisoid-gauche minimum which after limited optimization becomes very shallow and it seems to be an artifact of the rigid rotor approximation. At 4-31G level, both the trans and cis conformers represent maxima in the potential curve and two gauche minima appear at =46.0° and =147.6°, the latter being the absolute minimum. The absolute maximum of the potential curve corresponds to the cis conformer.     

Perturbative solution of the RPA equation. An application to the calculation of rotational strengths

The RPA equation is solved by perturbation in Møller-Plesset (MP) and Epstein-Nesbet (EN) partitions, which are first compared on a specific example. To still accelerate the faster one (EN), a third scheme is proposed, which involves preliminary diagonalization within a limited subset , followed by usual EN perturbation between and the rest of the whole configuration space. Criteria for the choice of are given.