Bifurcations of smooth and nonsmooth traveling wave solutions in a generalized degasperis–procesi equation

In this paper, we employ the bifurcation theory of planar dynamical systems to study the smooth and nonsmooth traveling wave solutions of the generalized Degasperis-Procesi equation

_ut-_uxxt+4u^m_ux=3_uxuxx+_uuxxx.$u_t-u_{\mathit{xxt}}+4u^m{u}_x=3u_x{u}_{\mathit{xx}}+{\mathit{uu}}_{\mathit{xxx}}\text{.}$

Structural and pathway complexity of beta-strand reorganization within aggregates of human transthyretin(105-115) peptide

Interstrand conformational rearrangements of human transthyretin peptide (TTR(105-115)) within dimeric aggregates were simulated by means of molecular dynamics (MD) with implicit solvation model for a total length of 48 micros. The conformations sampled in the MD simulations were clustered to identify free energy minima without any projections of free energy surface. A connected graph was constructed with nodes (=clusters) and edges corresponding to free energy minima and transitions between nodes, respectively. This connected graph which reflects the complexity of the free energy surface was used to extract the transition disconnectivity graph, which reflects the overall free energy barriers between pairs of free energy minima but does not contain information on transition paths. The routes of transitions between important free energy minima were obtained by further processing the original graph and the MD data. We have found that both parallel and antiparallel aggregates are populated. The parallel aggregates with different alignment patterns are separated by nonnegligible free energy barriers. Multiroutes exist in the interstrand conformational reorganization. Most visited routes do not dominant the kinetics, while less visited routes contribute a little each but they are numerous and their total contributions are actually dominant. There are various kinds of reptation motions, including those through a beta-bulge, side-chain aided reptation, and flipping or rotation of a hairpin formed by one strand.     

An eight-degree-of-freedom, time-dependent quantum dynamics study for the H2+C2H reaction on a new modified potential energy surface

An eight-dimensional time-dependent quantum dynamics wave packet approach is performed for the study of the H2+C2H-->H+C2H2 reaction system on a new modified potential energy surface (PES) [L.-P. Ju et al., Chem. Phys. Lett. 409, 249 (2005)]. This new potential energy surface is obtained by modifying Wang and Bowman's old PES [J. Chem. Phys. 101, 8646 (1994)] based on the new ab initio calculation. This new modified PES has a much lower transition state barrier height at 2.29 kcal/mol than Wang and Bowman's old PES at 4.3 kcal/mol. This study shows that the reactivity for this diatom-triatom reaction system is enhanced by vibrational excitations of H2, whereas the vibrational excitations of C2H only have a small effect on the reactivity. Furthermore, the bending excitations of C2H, compared to the ground state reaction probability, hinder the reactivity. The comparison of the rate constant between this calculation and experimental results agrees with each other very well. This comparison indicates that the new modified PES corrects the large barrier height problem in Wang and Bowman's old PES.     

Efficiency of methacrylate monolithic columns in reversed-phase liquid chromatographic separations

Butyl-methacrylate-based porous monoliths were prepared inside fused-silica capillaries as reversed-phase separation media for liquid chromatography (LC) and capillary electrochromatography (CEC). During our previous research on methacrylate-based monoliths for reversed-phase separations, we noticed that a separation efficiency of up to 300,000 plates/m can easily be obtained in the CEC mode for unretained compounds. However, the efficiencies for retained compounds were much lower in reversed-phase systems, especially in pressure-driven LC. In this work methacrylate-based columns were prepared and characterized in terms of efficiency and retention in reversed-phase (pressure-driven) LC and in CEC. Much attention has been paid to the mass-transfer mechanism in the stationary phase. Factors that affect the plate heights for specific compounds have been investigated. A possible explanation for the relatively low separation efficiency of retained compounds and suggestions to improve molecular mass transfer are provided.     

A novel method of protein extraction from perennial Bupleurum root for 2-DE

The perennial Bupleurum root is thick and woody and contains high levels of interfering compounds. Common protein extraction methods have proved refractory towards the isolation of proteins suitable for 2-DE, due to the presence of interfering compounds. A novel method for extracting proteins suitable for 2-DE was established to overcome these problems. The main characteristic of this protocol is the partitioning of the proteins into the aqueous (fraction A-2), chloroform and isoamyl alcohol phases (A-3), and the interphase (A-1). The proteins are then extracted from each of these phases. From A-1, 85% (extracted protein against total proteins) proteins could be extracted and purified. For fraction A-2, a novel phenol extraction step is employed for the extraction of proteins. Based on the well-resolved 2-DE patterns, our protein preparation is free of interfering compounds. Using these methods (A-1, A-2, and A-3-3), a total of 3662 (1526 + 1128 + 1008) spots could be separated, and a protein yield of about 1.41 mg per 1.0 g fresh root material was obtained. To our knowledge, this is the first time that a protocol for protein extraction from perennial Bupleurum root has been reported that gives reproducible results. The protocol is expected to be applicable to other recalcitrant plant tissues as well.     

有限厚度板穿透裂纹前缘附近三维弹性应力场分析

通过三维有限元计算来研究有限宽度、有限厚度含有穿透裂纹板的裂纹前缘应力场，从中找出应力强度因子与板的厚度、裂纹长度之间的关系，同时还分析了裂尖的三维约束程度和三维约束区的大小。分析结果表明：应力强度因子沿厚度的分布是不均匀的，应力强度因子的最大值及其位置与厚度有关；有限厚度板中面应力强度因子(KI)m-p及最大应力强度因子(KI)max均大于平面应力或平面应变的应力强度因子。对有限厚度裂纹问题，按平面应力或平面应变来考虑是不安全的；板中面的应力强度因子(KI)m-p及最大应力强度因子(KI)max是厚度B／a的函数；板的中面离面约束系数Tx最大，自由面(z=B)Tx=0。沿厚度方向裂尖附近的离面约束系数Tx也是z／B和B／a的函数，随着厚度的增加离面约束系数Tx增大，离中面越近离面约束系数Tx越大。Tx随着x的增大急剧减小，三维约束影响区域大小大约为板厚的一半，且裂纹长度a／W对应力强度因子沿厚度变化规律及Tx影响区域大小影响较小。     

EXTENSION OF POINCARÉ’S NONLINEAR OSCILLATION THEORY TO CONTINUUM MECHANICS (Ⅱ)-APPLICATIONS

This is a continuation of [1]. In [1] we suggested a method of direct perturbation of partial differential equation and weighted integration to calculate the periodic solution for continuum mechanics. In this paper, by using the above method we calculate the resonant and nonresonant periodic solutions of beam with fixed span and different boundary conditions and the resonant periodic solution of square plate under the action of concentrated periodic load. Besides, the influences of nonprincipal mode upon periodic solution and of static load upon amplitudefrequency curve are given.     

On the Three Phase Mixtures in Martensitic Transformations of Shape Memory Alloys: Thermodynamical Modeling and Characteristic Temperatures

We study here the thermally-induced martensitic transformation process of shape memory alloys. Taking the internal energy of phase mixtures as the potential function and introducing coherency energies between martensite and austenite and between different variants of the martensitic phase, we are able to use thermodynamical arguments to obtain hysteresis diagrams which could be measured experimentally. The characteristic temperatures for martensitic transformation, (martensite start and finish) and (austenite start and finish) can be identified explicitly and are closely related to the coherency parameters of the coherency energies. Received September 12, 1997     

One-pot synthesis,crystal structure,and fluorescence property of a cadmium(II) complex based on mono salicylaldehyde Schiff base ligand

A new cadmium(II) complex [Cd(NO₂-Salen)₂] containing Schiff base ligand (NO₂-Salen = N-mono-5-nitro-salicylideneamino ethanato) has been prepared through facile condensation reaction of sub-stituted salicylaldehyde with ethylene-diamine and has been structurally characterized by elemental analysis, IR spectra and X-ray diffraction. It is formulated as C₁₈H₂₀CdN₆O₆ crystallizes in the orthorhombic system, space group of Pccn. The ligand of 5-nitrosalicylaldehyde-ethylene-diamine exhibits unusual mono asymmetry tridentate mode. The Cd²⁺ ion has a coordination number of six and assumes a distorted octahedral geometry. It exhibits an offset π-π stacking interaction between the substituted benzene ligands of adjacent mononuclear complexes. The neutral monomeric units of [Cd(NO₂-Salen)₂] are linked into a one-dimensional (1D) array via the intermolecular hydrogen bonds and π-π stacking interactions. The complex exhibits strong emission in visible region with the maximum wavelength of 428 nm, which is tentatively assigned to the π → π* intraligand fluorescence.