系统动力学模型结构分析中表函数的改进方法

分析了非线性系统动力学(SD)模型中表函数环节的传统表示方法,指出该方法对于进行SD模型的结构分析所造成的障碍,并提出了用牛顿插值的承袭性算法来改进表函数环节的表示方法的思路.接着分别介绍了用差商和差分牛顿插值法改进表函数的过程.最后,通过一个实例说明了表函数改进的方法,并展示了以此为基础进行结构分析的思路.     

Resolvent estimates in W−1,p related to strongly coupled‐linear parabolic systems with coupled nonsmooth capacities

We investigate linear parabolic systems with coupled nonsmooth capacities and mixed boundary conditions. We prove generalized resolvent estimates in W^{?1, p} spaces. The method is an appropriate modification of a technique introduced by Agmon to obtain L^p estimates for resolvents of elliptic differential operators in the case of smooth boundary conditions. Moreover, we establish an existence and uniqueness result. Copyright © 2007 John Wiley & Sons, Ltd.     

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 use of combined LC-GC for the analysis of fuel products: A review

A review of the analysis of petroleum fuels, oils, tars and engine exhaust particulate extracts by on-line coupled LC-GC is presented.     

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.     

空间振动卸料机的力学分析

利用经典力学和振动学原理建立了空间振动卸料机的力学模型和数学模型，并对其求解。在实验基础上导出阻尼系数的计算公式。     

Molecular dynamics study on the structure I helium hydrate

A 368- water molecule structure I gas hydrate, encased by the number of helium (He) molecules ranging from two to twenty-two, are calculated by molecular dynamical simulations. The potential TIP4P (transferable intermolecular potentical with four sites) is used for water interactions and Lennard-Jones for He-He and He-water interactions. He molecules do not affect the water lattice and can stabilize the hydrate when their concentration is small. A trough signature of He encased is found at 80～90 meV in the phonon density of states. He molecules prefer to be more off-center in 51262 cages. Heavier isotope He are energetically favorable to be filled in cages.