Chain length effect on dynamical structure of poly (vinyl pyrrolidone)-polar solvent mixtures in dilute solution of dioxane studied by microwave dielectric relaxation measurement

Dielectric relaxation study of the binary mixtures of poly(vinyl pyrrolidone) (PVP) (Mw=24000, 40000 and 360000 g mol⁻¹) with ethyl alcohol (EA) and poly(ethylene glycol)s (PEGs) (Mw=200 and 400 g mol⁻¹) in dilute solutions of dioxane were carried out at 10.1 GHz and 35°C. The relaxation time of PVP-EA mixtures was interpreted by the consideration of a wait-and-switch model in the local structure of self-associated ethyl alcohol molecules and also the PVP chain length as a geometric constraint for the reorientational motion of ethyl alcohol molecules. The formation of complexes and effect of PVP chain length on the molecular dynamics, chain flexibility and stretching of PEG molecules in PVP-PEG mixtures were explored from the comparative values of dielectric relaxation time. Further, relaxation time values in dioxane and benzene solvent confirm the viscosity independent molecular dynamics in PVP-EA mixtures but the values vary significantly with the non-polar solvent environment.     

Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

Recently, we have developed a new tight-binding quantum chemical molecular dynamics program “Colors” for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO₂(111) support. Significant electron transfer from the Pt particle to the CeO₂(111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO₂ surface is a main reason for the strong interaction of the Pt particle and CeO₂(111) support.     

Amorphous Fe–Mg alloy thin films: magnetic properties and atomic vibrational dynamics

Amorphous (a-) Fe _x Mg_1?x alloys are interesting materials for the investigation of non-Debye-like low-energy vibrational excitations. We have prepared a-Fe _x Mg_1?x alloy thin films (0.3 ≤ × ≤0.7) by vapour quenching. The amorphous state was confirmed by conversion electron Mössbauer spectroscopy between 4.2–300 K, and the x- and temperature-dependence of the isomer shift and hyperfine magnetic field was measured. For x= 0.6 and 0.7, magnetic ordering occurs below ~150 K. The atomic vibrational density of states, g(E), was determined by nuclear resonant inelastic scattering, providing clear evidence for the non-Debye-like low-energy vibrational excitations.     

The effects of flow split ratio and flow rate in manifolds

This paper reports a combined experimental and numerical investigation of three-dimensional steady turbulent flows in inlet manifolds of square cross-section. Predictions and measurements of the flows were carried out using computational fluid dynamics and laser Doppler anemometry techniques respectively. The flow structure was characterized in detail and the effects of flow split ratio and inlet flow rate were studied. These were found to cause significant variations in the size and shape of recirculation regions in the branches, and in the turbulence levels. It was then found that there is a significant difference between the flow rates through different branches. The performance of the code was assessed through a comparison between predictions and measurements. The comparison demonstrates that all important features of the flow are well represented by the predictions.     

Decay of confined,two-dimensional,spatially periodic arrays of vortices: A numerical investigation

The disarrangement of a perturbed lattice of vortices was studied numerically. The basic state is an exponentially decaying, exact solution of the Navier-Stokes equations. Square arrays of vortices with even numbers of vortex cells along each side were perturbed and their evolution was investigated. Whether the energy in the perturbation grows somewhat before it decays or decays monotonically depends on the initial strength of the vortices of the basic state, the extent of lateral confinement and the structure of the perturbation. The critical condition for temporally local instability, i.e. the critical amplitude of the basic state that must be exceeded to allow energy transfer from the basic state to the perturbation, is discussed. In the strongly confined case of a square lattice of four vortices the appearance of enchancement of global rotation is the result of energy transfer from the basic state to a temporally local unstable mode. Energy is transferred from the basic state to larger-scaled structures (inverse cascade) only if the scales of the larger structures are inherently contained in the initial structure of the perturbation. The initial structure of the double array of vortices is not maintained except for a very special form of perturbation. The facts that large scales decay more slowly than small scales and that, when non-linearities are sufficiently strong, energy is transferred from one scale to another explain the differences in the disarrangement process for different initial strengths of the vortices of the basic state. The stronger vortices, i.e. the vortices perturbed in a manner that increases their strength, tend to dominate the weaker vortices. The pairing and subsequent merging (or capture) of vortices of like sense into larger-scale vortices are described in terms of peaks in the evolution of the square root of the palinstrophy divided by the enstrophy.     

A time integral formulation and algorithm for structural dynamics with nonlinear stiffness

A newly-developed numerical algorithm, which is called the new Generalized-α (G-α) method, is presented for solving structural dynamics problems with nonlinear stiffness. The traditional G-α method has undesired overshoot properties as for a class of α-method. In the present work, seven independent parameters are introduced into the single-step three-stage algorithmic formulations and the nonlinear internal force at every time interval is approximated by means of the generalized trapezoidal rule, and then the algorithm is implemented based on the finite difference theory. An analysis on the stability, accuracy, energy and overshoot properties of the proposed scheme is performed in the nonlinear regime. The values or the ranges of values of the seven independent parameters are determined in the analysis process. The computational results obtained by the new algorithm show that the displacement accuracy is of order two, and the acceleration can also be improved to a second order accuracy by a suitable choice of parameters. Obviously, the present algorithm is zero-stable, and the energy conservation or energy decay can be realized in the high-frequency range, which can be regarded as stable in an energy sense. The algorithmic overshoot can be completely avoided by using the new algorithm without any constraints with respect to the damping force and initial conditions.The English text was polished by Keren Wang.     

一类周期种群系统的适定性及最优控制

本文研究了一类非线性周期种群系统的适定性及最优控制问题 .利用压缩不动点原理讨论了该种群系统的周期解的存在唯一性 .并用变分法给出了最优控制所满足的必要条件 .     

ULTIMATE BOUNDEDNESS FOR A DIFFERENTIAL DELAY MODEL

This paper considers the scalar differential delay equation x(t) = -μx(t)-f(x(t-Τ(t)), t). By using the mapping method we obtain that the solutionswill be ultimately in some interval.     

Hybrid systems: Modelling and analysis using emergent dynamics

In this paper, we discuss modelling and analysis of hybrid systems with physical interaction dynamics. Such systems are typically considered complex and they are modelled using abstractions. Abstractions may, however, unintentionally exclude critical details, leading to partial or false results. Therefore, we study here use of a particle system in modelling and analysis. The novelty of the particle system is that it is designed to reveal interaction dynamics as emergent dynamics; thus, supporting analysis of complex and intricate interaction dynamics with acceptable modelling effort. As the main contribution, we formalize the particle system, and use it to model and analyze hybrid systems, both mechanical and biological, with nontrivial interaction dynamics.