A numerical study of time-dependent schr?dinger equation for multiphoton vibrational interaction of NO molecule, modelled as Morse oscillator, with intense far-infrared femtosecond lasers

For the NO molecule, modelled as a Morse oscillator, time-dependent (TD) nuclear Schr?dinger equation has been numerically solved for the multiphoton vibrational dynamics of the molecule under a far-infrared laser of wavelength 10503 nm, and four different intensities,I = 1 × 10⁸, 1 × 10¹³, 5 × 10¹⁶, and 5 × 10¹⁸ W cm⁻² respectively. Starting from the vibrational ground state at zero time, various TD quantities such as the norm, dissociation probability, potential energy curve and dipole moment are examined. Rich high-harmonics generation (HHG) spectra and above-threshold dissociation (ATD) spectra, due to the multiphoton interaction of vibrational motions with the laser field, and consequent elevation to the vibrational continuum, have been obtained and analysed. Dedicated to Professor C N R Rao on his 70th birthday An erratum to this article is available at .     

The effect of nanoparticle shape on polymer‐nanocomposite rheology and tensile strength

Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocomposites in mind, we investigate how particle shape influences the melt shear viscosity η and the tensile strength τ, which we determine via molecular dynamics simulations. Our simulations of compact (icosahedral), tube or rod‐like, and sheet‐like model nanoparticles, all at a volume fraction ? ≈ 0.05, indicate an order of magnitude increase in the viscosity η relative to the pure melt. This finding evidently can not be explained by continuum hydrodynamics and we provide evidence that the η increase in our model nanocomposites has its origin in chain bridging between the nanoparticles. We find that this increase is the largest for the rod‐like nanoparticles and least for the sheet‐like nanoparticles. Curiously, the enhancements of η and τ exhibit opposite trends with increasing chain length N and with particle shape anisotropy. Evidently, the concept of bridging chains alone cannot account for the increase in τ and we suggest that the deformability or flexibility of the sheet nanoparticles contributes to nanocomposite strength and toughness by reducing the relative value of the Poisson ratio of the composite. The molecular dynamics simulations in the present work focus on the reference case where the modification of the melt structure associated with glass‐formation and entanglement interactions should not be an issue. Since many applications require good particle dispersion, we also focus on the case where the polymer‐particle interactions favor nanoparticle dispersion. Our simulations point to a substantial contribution of nanoparticle shape to both mechanical and processing properties of polymer nanocomposites. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 1882–1897, 2007     

Atomistic packing models for experimentally investigated swelling states induced by CO2 in glassy polysulfone and poly(ether sulfone)

Atomistic packing models have been created, which help to better understand the experimentally observed swelling behavior of glassy polysulfone and poly (ether sulfone), under CO₂ gas pressures up to 50 bar at 308 K. The experimental characterization includes the measurement of the time‐dependent volume dilation of the polymer samples after a pressure step and the determination of the corresponding gas concentrations by gravimetric gas‐sorption measurements. The models obtained by force‐field‐based molecular mechanics and molecular dynamics methods allow a detailed atomistic analysis of representative swelling states of polymer/gas systems, with respect to the dilation of the matrix. Also, changes of free volume distribution and backbone mobility are accessible. The behavior of gas molecules in unswollen and swollen polymer matrices is characterized in terms of sorption, diffusion, and plasticization. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 1874–1897, 2006     

A numerical study of an unsteady laminar flow in a doubly constricted 3D vessel

Unsteady flow dynamics in doubly constricted 3D vessels have been investigated under pulsatile flow conditions for a full cycle of period T. The coupled non‐linear partial differential equations governing the mass and momentum of a viscous incompressible fluid has been numerically analyzed by a time accurate Finite Volume Scheme in an implicit Euler time marching setting. Roe's flux difference splitting of non‐linear terms and the pseudo‐compressibility technique employed in the current numerical scheme makes it robust both in space and time. Computational experiments are carried out to assess the influence of Reynolds' number and the spacing between two mild constrictions on the pressure drop across the constrictions. The study reveals that the pressure drop across a series of mild constrictions can get physiologically critical and is also found to be sensitive both to the spacing between the constrictions and the oscillatory nature of the inflow profile. The flow separation zone on the downstream constriction is seen to detach from the diverging wall of the constriction leading to vortex shedding with 3D features earlier than that on the wall in the spacing between the two constrictions. Copyright © 2002 John Wiley & Sons, Ltd.     

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.     

电子碰撞Ag的L壳层电离截面的测量

作者用Si(Li)探测器测量了能量为5～2keV的电子碰撞Ag的L壳总平均电离截面；用Monte Carlo方法计算的电子反射能谱，修正了来自衬底的反射电子对测量结果的影响．作者对实验结果与Cryzinski的理论计算结果进了比较．     

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.     

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.     

APPLICATION OF MECHANICAL IMPEDANCE IN VIBRATION ANALYSIS

In the network of a mechanical system,force F and velocity V are related by mechanicalimpedance Z as:Z=F/V.In this paper,we are going to discuss two cases:①Z=0,which gives the frequency equation of the system.We shall use this equation tosolve some practical examples;②Z=∞,which can serve as the design criterion of dynamic dampers.     

结构动力分析一种简易的直接积分法

本文利用方块脉冲函数优良的运算性质,提出一种结构动力分析简易的直接积分法——方块脉冲函数法,具有无条件稳定的积分格式,并表明方法的可行和有效.