Stress–Strain Analysis of Rectangular Plates with a Variable Thickness and Constant Weight

The stress–strain state of rectangular plates with a variable thickness and constant weight is analyzed. The laws of variation in the thickness are specified to depend on parameters so that the plate weight remains constant for any of their values. To solve the problem, discrete Fourier series are used, which makes it possible to reduce a two-dimensional problem to one-dimensional. Calculation results are presented.     

Spatial-temporal ion structures in the earth’s magnetotail: Beamlets as a result of nonadiabatic impulse acceleration of the plasma

The properties of high-energy ion beams (beamlets) observed in the boundary layer of the plasma sheet of the Earth’s magnetotail during short time intervals (1–2 min) have been considered. Beamlets are induced by nonlinear impulse accelerating processes occurring in the current sheet of the far regions of the geomagnetic tail. Then, moving toward the Earth along the magnetic field lines, they are detected in the magnetotail (in the plasma sheet boundary layer) and in the high-latitude part of the auroral zone in the form of short bursts of high-energy ions (with energies of several tens of keVs). The size of the localization region of the beamlets in the magnetotail and auroral zone has been determined by the epoch-superposition method, and it has been shown that beamlets are concentrated in a narrow region near the plasma sheet boundary, whose latitude size is no more than 0.8δ. This conclusion corroborates the theoretical prediction that the nonadiabatic resonant acceleration of ions occurs in a spatially localized region near the separatrix separating the open magnetic field lines and closed field lines, which contain the hot and isotropic plasmas of the plasma sheet. Based on the CLUSTER multisatellite measurements, the spatial structure of beamlets is analyzed and it has been found that the Alfvén wave arises due to the excitation of fire-hose instability at the instant of the exit of the ion beam from the current sheet to the high-latitude region of the far tail of the Earth’s magnetosphere. The longitudinal (along the magnetic field) and transverse sizes of a beamlet are estimated. It has been found that the beamlet is a dynamic plasma structure whose longitudinal size is several hundred times larger than its transverse size.     

An approach to numerical solution of multipoint boundary-value problems

An approach is proposed to solving multipoint boundary-value problems for linear differential equation of w-th order, based on reduction to two-point boundary-value problems. The two-point problems are solved by the stable discrete orthogonalization method. Some numerical examples are considered.Translated from Vychislitel'naya i Prikladnaya Matematika, No. 58, pp. 36–45, 1986.     

Determination of the thermal stresses in anisotropic shells of revolution

Using the relations of the improved model of layered anisotropic shells based on the straight line assumption taking account of the thermal compression over the thickness we obtain a resolvent system of equations for shells whose properties depend on temperature. We carry out a study of the stresses in a two-layer cylindrical shell formed by winding as a function of the winding angle. Translated fromMatematicheskie Metody i Fiziko-Mekhanicheskie Polya, Issue 35, 1992, pp. 82–85.     

Modeling of serine protease prototype reactions with the flexible effective fragment potential quantum mechanical/molecular mechanical method

A complete cycle of chemical transformations for the serine protease prototype reaction is modeled following calculations with the flexible effective fragment quantum mechanical/molecular mechanical (QM/MM) method. The initial molecular model is based on the crystal structure of the trypsin–bovine pancreatic trypsin inhibitor complex including all atoms of the enzyme within approximately 15–18 Å of the oxygen center O of the catalytic serine residue. Several selections of the QM/MM partitioning are considered. Fractions of the side chains of the residues from the catalytic triad (serine, histidine and aspartic acid) and a central part of a model substrate around the C–N bond to be cleaved are included into the QM subsystem. The remaining part, or the MM subsystem, is represented by flexible chains of small effective fragments, whose potentials explicitly contribute to the Hamiltonian of the QM part, but the corresponding fragment–fragment interactions are described by the MM force fields. The QM/MM boundaries are extended over the C–C bonds of the peptides assigned to the QM subsystem in the enzyme, C–C and C–N bonds in model substrates. Multiple geometry optimizations have been performed by using the RHF/6-31G method in the QM part and OPLSAA or AMBER sets of MM parameters, resulting in a series of stationary points on the complex potential-energy surfaces. All structures generally accepted for the serine protease catalytic cycle have been located. Energies at the stationary points found have been recomputed at the MP2/6-31+G^* level for the QM part in the protein environment. Structural changes along the reaction path are analyzed with special attention to hydrogen-bonding networks. In the case of a model substrate selected as a short peptide CH₃(NHCO-CH₂)₂ – HN–CO–(CH₂–NHCO)CH₃ the computed energy profile for the acylation step shows too high activation energy barriers. The energetics of this rate-limiting step is considerably improved, if more realistic model for the substrate is considered, following the motifs of the ThrI11–GlyI12–ProI13-–CysI14–LysI15–AlaI16–ArgI17–IleI18–IleI19 sequence of the bovine pancreatic trypsin inhibitor.     

Direct heterogeneous electron transfer of recombinant horseradish peroxidases on gold

Clean polycrystalline gold electrodes were modified with native glycosylated horseradish peroxidases (HRP) or two different recombinant (carbohydrate free) HRPs; recombinant wild-type HRP (rec-HRP) and recombinant HRP containing a six histidine-tag at the C-terminus of the polypeptide chain (rec-HRP-His), respectively. Only the electrodes modified with the recombinant HRPs exhibited high current responses to H2O2 due to relatively rapid direct electron transfer (ET) between recombinant HRP and gold. The absence of a carbohydrate shell on rec-HRP and the additionally existing histidine-tag on rec-HRP-His improved the electrode sensitivity to H2O2 by more than 100 times if compared with the response observed at gold modified with native HRP. Rotating disk electrode experiments indicated that the heterogeneous electron transfer rates are equal to 4.7 and 7.5 s-1 for direct electron transfer between the gold electrode and rec-HRP or rec-HRP-His, respectively.     

Intermolecular complexes of HXeOH with water: stabilization and destabilization effects

Theoretical and matrix-isolation studies of intermolecular complexes of HXeOH with water molecules are presented. The structures and possible decomposition routes of the HXeOH-(H(2)O)(n)(n = 0, 1, 2, 3) complexes are analyzed theoretically. It is concluded that the decay of these metastable species may proceed through the bent transition states (TSs), leading to the global minima on the respective potential energy surfaces, Xe + (H(2)O)(n+1). The respective barrier heights are 39.6, 26.6, 11.2, and 0.4 kcal/mol for n = 0, 1, 2, and 3. HXeOH in larger water clusters is computationally unstable with respect to the bending coordinate, representing the destabilization effect. Another decomposition channel of HXeOH-(H(2)O)(n), via a linear TS, leads to a direct break of the H-Xe bond of HXeOH. In this case, the attached water molecules stabilize HXeOH by strengthening the H-Xe bond. Due to the stabilization, a large blue shift of the H-Xe stretching mode upon complexation of HXeOH with water molecules is featured in calculations. On the basis of this computational result, the IR absorption bands at 1681 and 1742 cm(-1) observed after UV photolysis and annealing of multimeric H(2)O/Xe matrixes are assigned to the HXeOH-H(2)O and HXeOH-(H(2)O)(2) complexes. These bands are blue-shifted by 103 and 164 cm(-1) from the known monomeric HXeOH absorption.     

Properties of adhesive compositions based on thiirane and oxirane mixtures

Deformation, strength, dynamic-mechanical, and adhesive properties of polymers based on thiirane and oxirane mixtures were studied. The character of changes in indicators of properties on the ratio of the components in a mixture, as well as the duration and temperature of curing, was found to be quite complicated.