Thermally induced structural transformation of polytriazoleimide to polyindoleimide

A new kind of polytriazoleimide containing bisphenyl-l,2,3-triazole（BPT） was synthesized by copper-catalyzed 1,3-dipolar cycloaddition of azides and alkynes（CuAAC） and polycondensation.The thermal stability and degradation mechanism of the polytriazoleimide were investigated.The results show that the structure of BPT in polytriazoleimide transforms to phenylindole after thermal treatment,accompanying the release of N₂.     

Stability analysis and classification of Runge–Kutta methods for index 1 stochastic differential-algebraic equations with scalar noise

The problem of solving stochastic differential-algebraic equations (SDAEs) of index 1 with a scalar driving Wiener process is considered. Recently, the authors have proposed a class of stiffly accurate stochastic Runge–Kutta (SRK) methods that do not involve any pseudo-inverses or projectors for the numerical solution of the problem. Based on this class of approximation methods, classifications for the coefficients of stiffly accurate SRK methods attaining strong order 0.5 as well as strong order 1.0 are calculated. Further, the mean-square stability of the considered class of SRK methods is analyzed. As the main result, families of A-stable efficient order 0.5 and 1.0 stiffly accurate SRK methods with a minimal number of stages for SDEs as well as for SDAEs are presented.     

Topological structure preserving numerical simulations of dynamical models

This paper brings together two methods producing numerical solutions with a statement of their quality — the nonstandard finite difference method and the method of validated computing. It deals with the construction and the analysis of reliable numerical discretizations of dynamical systems by employing these two techniques. An epidemiological model is used as a model example for their combined application.     

Markierung von Humanserumalbumin mit 131J durch elektrochemische Oxydation von Jodid zum Jod

Es wird über eine Methode und deren optimale Bedingungen berichtet, die eine schnelle, schonende und fernbediente Markierung von Humanserumalbumin mit ¹³¹ J gestattet. Die Markierungsausbeuten, bezogen auf das eingesetzte Jod, sind gut reproduzierbar und liegen bei über 90%.     

Transient two‐layer thin‐film flow

The transient two‐layer thin‐film planar flow is investigated theoretically in this study. The interplay among inertia, viscous and surface/interfacial tension is emphasized. It is found that the film and interface profiles, as well as the flow field, are strongly influenced by the viscosity ratio, velocity and film thickness ratios at inception, and the surface‐to‐interfacial tension ratio. The nonlinear stability of the steady state reveals the formation of a solitary wave after flow inception, which propagates in the form of a convective instability, with the steady state recovered only in the tail (upstream) region of the wave. In the presence of surface/interfacial tension, surface modulation appears, which grows in wavelength and amplitude with position. The flow is found to be particularly stable for higher viscosity of the lower film layer. Copyright © 2010 John Wiley & Sons, Ltd.     

Linear stability analysis of a boundary crisis in a minimal chaotic flow

We present a mechanism that explains the boundary crisis presented by the first Malasoma class P minimal chaotic flow, which is equivalent to the simplest Sprott flow. The treatment followed resorts to the existence of two invariant sets of points of the flow, in addition to the chaotic attractor, to which linear stability theory is applied.     

Finite element and sensitivity analysis of thermally induced flow instabilities

This paper presents a finite element algorithm for the simulation of thermo‐hydrodynamic instabilities causing manufacturing defects in injection molding of plastic and metal powder. Mold‐filling parameters determine the flow pattern during filling, which in turn influences the quality of the final part. Insufficiently, well‐controlled operating conditions may generate inhomogeneities, empty spaces or unusable parts. An understanding of the flow behavior will enable manufacturers to reduce or even eliminate defects and improve their competitiveness. This work presents a rigorous study using numerical simulation and sensitivity analysis. The problem is modeled by the Navier–Stokes equations, the energy equation and a generalized Newtonian viscosity model. The solution algorithm is applied to a simple flow in a symmetrical gate geometry. This problem exhibits both symmetrical and non‐symmetrical solutions depending on the values taken by flow parameters. Under particular combinations of operating conditions, the flow was stable and symmetric, while some other combinations leading to large thermally induced viscosity gradients produce unstable and asymmetric flow. Based on the numerical results, a stability chart of the flow was established, identifying the boundaries between regions of stable and unstable flow in terms of the Graetz number (ratio of thermal conduction time to the convection time scale) and B, a dimensionless ratio indicating the sensitivity of viscosity to temperature changes. Sensitivities with respect to flow parameters are then computed using the continuous sensitivity equations method. We demonstrate that sensitivities are able to detect the transition between the stable and unstable flow regimes and correctly indicate how parameters should change in order to increase the stability of the flow. Copyright © 2009 John Wiley & Sons, Ltd.     

大自然为什么选择磷主导生命

磷酸单酯和双酯被漫长的进化过程选择为生命体的核心.磷酸酯功能的多样性需要磷酰基转移酶不断地进化来实现.现今磷酰基转移酶的催化机制已经得到了广泛研究.通过高分辨X射线晶体衍射技术(X-ray)与19FNMR的联用,来研究磷酰基转移酶的金属氟化物过渡态类似物,可以从原子层面上阐述磷酰基转移的机理.该催化机理充分地解释了磷酸酯的一对相互"矛盾"的性质,即磷酸酯结构的极其稳定性与磷酰基在信号传导过程中的灵活可调性.通过对元素周期表中其他元素的含氧酸根及其酯的性质的研究,目前还无法找出一个更加合适的元素来替代磷的这些重要功能,因而这些证据都支持了Todd的说法:"哪里有生命,哪里就一定有磷".     

A GENERALIZED MODELING FOR CEMENT-BASED MATERIALS UNDER LARGE RANGE OF COMPRESSION STATE

The aim of this study is to describe the main behavior of cement-based materials under large compression state based on the recent experimental research. In this paper, the strainstress relations are firstly analyzed and confining pressure state is regarded as low/medium/high state. A generalized cup modeling is introduced by a coupled deviatoric shearing, pore collapse and damage mechanism within thermodynamic framework. A series of numerical simulations are performed for the considered cement paste and concrete. Comparisons between numerical predictions and experimental results show that the proposed model is able to describe the main features of mechanical behavior under large range of compression state.     

Anion-controlled geometrically different Cu(II) ion-based coordination polymers and green synthetic route for copper nanoparticles: a combined experimental and computational insight

Abstract

The Cu(II) ion-based polymeric complexes [Cu(2,2′-bpy).(N₃)₂]_n (I), [Cu₂(2,2′-bpy)₂.(N₃)₄]_n (II), and monomeric complex [Cu(2,2′-bpy).(NO₃)₂].5H₂O (III) have been synthesized with rigid (–N₃) and aromatic (2,2′-bpy = 2,2′-bipyridyl) ligand. The rigid azide group is responsible for the formation of 1-D extended structures in complexes I and II where as in the case of complex III, a monomeric complex is formed due to lack of a bridging group like –N₃, resulting in limitation in dimensionality. The thermal stability of the 1-D complexes is comparatively higher than monomeric complex III. Hirshfeld surface analysis has also been applied to investigate other weak interactions and compared with the results from single-crystal X-ray data. Due to the presence of paramagnetic metal centers and long metal···metal distances in complexes I and II and presence of lattice water molecules in complex III, decrease in luminescence intensities have been observed. To attain further insights into the aforementioned interesting species, some chemical concepts such as highest occupied molecular orbital–lowest unoccupied molecular orbital gap, electronic chemical potential, chemical hardness, and electrophilicity index, identified as a derivative of electronic energy, have also been emphasized employing the quantum chemical calculations in the framework of the density functional theory method using the M06-2X/ 6-31G** level of study. Further, these complexes have been used to synthesize copper nanoparticles by applying a green synthetic route.