A Monte Carlo study of the coil-to-globule transition of model polymer chains near an attractive surface

When a polymer chain in solution interacts with an atomically smooth solid substrate, its conformational properties are strongly modified and deviate substantially from those of chains in bulk. In this work, the interplay of two competing transitions that affect the conformations of polymer chains near an energetically attractive surface is studied by means of Monte Carlo simulations on a cubic lattice. The transition from an extended to a compact conformation of a polymer chain near an attractive wall, as solubility deteriorates, exhibits characteristics akin to the “coil-to-globule” transition in bulk. An effective θ-temperature is determined. Its role as the transition point is confirmed in a variety of ways. The nature of the coil-to-compact transition is not qualitatively different from that in the bulk. Adsorbed polymer chains may assume “globular” or “pancake” configurations depending on the competition among adsorption strength, cohesive energy, and entropy. In a very relevant range of conditions, the dependence of the adsorbate thickness on chain-length is intermediate between that of 3-d (“semidroplets”) and 2-d (“pancake”) objects. The focus of this study is on rather long polymer chains. Several crucial features of the transitions of the adsorbed chains are N-dependent and various aspects of the adsorption and “dissolution” process are manifested clearly only at the “long chain” limit. © 2009 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 47: 2462–2476, 2009     

非晶态金属Al中微团簇多面体结构及其演变规律的模拟研究

对50 000个金属Al原子从液态急冷形成非晶态结构的过程进行了分子动力学模拟研究.采用原子键型和原子团簇类型指数法,发现在其微观结构的转变过程中,与不断增加的1551键型密切相关的二十面体及其缺陷结构的形成起了非常突出的作用.通过各种键型原子团簇的计算,获得团簇多面体结构的分布数据.在可视化的显示下,得到一幅十分清晰的关于团簇多面体结构的特征及其演变的图景.建立了一种简单而有效的团簇多面体结构研究方法.同时也对模拟计算结果的微观机理给出了相应的讨论,这对于深入理解非晶态结构的形成机制及其微观过程,将有重     

A comparative study of inflow conditions for two‐ and three‐dimensional spatially developing mixing layers using large eddy simulation

A series of spatially developing mixing layers are simulated using the large eddy simulation (LES) technique. A hyperbolic tangent function and data derived from boundary layer simulations are used to generate the inflow condition, and their effects on the flow are compared. The simulations are performed in both two and three dimensions. In two‐dimensional simulations, both types of inflow conditions produce a layer that grows through successive pairings of Kelvin–Helmholtz (K–H) vortices, but the composition ratio is lower for the hyperbolic tangent inflow simulations. The two‐dimensional simulations do not undergo a transition to turbulence. The three‐dimensional simulations produce a transition to turbulence, and coherent structures are found in the post‐transition region of the flow. The composition ratio of the three‐dimensional layers is reduced in comparison to the counterpart two‐dimensional runs. The mechanisms of growth are investigated in each type of simulation, and amalgamative pairing interactions are found in the pre‐transition region of the three‐dimensional simulations, and throughout the entire computational domain of those carried out in two‐dimensions. The structures beyond the post‐transition region of the three‐dimensional simulations appear to behave in a much different manner to their pre‐transition cousins, with no pairing‐type interactions observed in the turbulent flow. In order to accurately simulate spatially developing mixing layers, it is postulated that the inflow conditions must closely correspond to the conditions present in the reference experiment. Copyright © 2007 John Wiley & Sons, Ltd.     

具有谐振腔的多波切伦柯夫振荡器的粒子模拟

 设计了一种新型的多波切伦柯夫振荡器，即在第二慢波段和输出喇叭之间加一个谐振腔，并采用PIC方法模拟了器件产生微波的物理过程。结果表明这种新型器件符合普通多波切伦柯夫振荡器的基本特征，同时具有纵向尺寸短，导引磁场低，功率、效率高等优点。     

On non‐Newtonian incompressible fluids with phase transitions

A modified model for a binary fluid is analysed mathematically. The governing equations of the motion consists of a Cahn–Hilliard equation coupled with a system describing a class of non‐Newtonian incompressible fluid with p‐structure. The existence of weak solutions for the evolution problems is shown for the space dimension d=2 with p? 2 and for d=3 with p? 11/5. The existence of measure‐valued solutions is obtained for d=3 in the case 2? p< 11/5. Similar existence results are obtained for the case of nondifferentiable free energy, corresponding to the density constraint |ψ| ? 1. We also give regularity and uniqueness results for the solutions and characterize stable stationary solutions. Copyright © 2006 John Wiley & Sons, Ltd.     

一类耦合非线性振子同步混沌Hopf分岔及其电路仿真

对于一类同时存在扩散耦合和梯度耦合的非线性振子系统, 通过空间傅里叶变换，得到具有不同波矢的各运动模式的相互独立的运动方程. 计算各横截模的Lyapunov指数, 可在耦合参数平面上确定同步混沌的稳定区域. 在稳定区域边界, 一对共轭横截模式失稳，导致同步混沌的Hopf分岔. 对耦合Lorenz振子系统进行了数值模拟，并设计了耦合Lorenz振子系统的电路, 进行耦合振子系统同步混沌Hopf分岔的电路仿真实验. 计算和仿真的结果表明，Hopf分岔的特征频率等于失稳横截模式的振荡频率. 关键词： 耦合非线性振子 同步混沌 横截模式 电路仿真     

EFFECT OF NOZZLE FAN ANGLE ON SPRAYS IN GAS-SOLID RISER FLOW

A three-dimensional simulation study is performed for investigating the hydrodynamic behaviors of a cross-flow liquid nitrogen spray injected into an air-fluidized catalytic cracking （FCC） riser of rectangular cross-section. Rectangular nozzles with a fixed aspect ratio but different fan angles are used for the spray feeding. While our numerical simulation reveals a generic three-phase flow structure with strong three-phase interactions under rapid vaporization of sprays, this paper tends to focus on the study of the effect of nozzle fan angle on the spray coverage as well as vapor flux distribution by spray vaporization inside the riser flow. The gas-solid （air-FCC） flow is simulated using the multi-fluid method while the evaporating sprays （liquid nitrogen） are calculated using the Lagrangian trajectory method, with a strong two-way coupling between the Eulerian gas-solid flow and the Lagrangian trajectories of spray. Our simulation shows that the spray coverage is basically dominated by the spray fan angle. The spray fan angle has a very minor effect on spray penetration. The spray vaporization flux per unit area of spray coverage is highly non-linearly distributed along the spray penetration. The convection of gas-solid flow in a riser leads to a significant downward deviation of vapor generated by droplet vaporization, causing a strong recirculating wake region in the immediate downstream area of the spray.     

Buffeting in transonic flow prediction using time‐dependent turbulence model

In transonic flow conditions, the shock wave/turbulent boundary layer interaction and flow separations on wing upper surface induce flow instabilities, ‘buffet’, and then the buffeting (structure vibrations). This phenomenon can greatly influence the aerodynamic performance. These flow excitations are self‐sustained and lead to a surface effort due to pressure fluctuations. They can produce enough energy to excite the structure. The objective of the present work is to predict this unsteady phenomenon correctly by using unsteady Navier–Stokes‐averaged equations with a time‐dependent turbulence model based on the suitable (k–ε) turbulent eddy viscosity model. The model used is based on the turbulent viscosity concept where the turbulent viscosity coefficient (Cμ) is related to local deformation and rotation rates. To validate this model, flow over a flat plate at Mach number of 0.6 is first computed, then the flow around a NACA0012 airfoil. The comparison with the analytical and experimental results shows a good agreement. The ONERA OAT15A transonic airfoil was chosen to describe buffeting phenomena. Numerical simulations are done by using a Navier–Stokes SUPG (streamline upwind Petrov–Galerkin) finite‐element solver. Computational results show the ability of the present model to predict physical phenomena of the flow oscillations. The unsteady shock wave/boundary layer interaction is described. Copyright © 2005 John Wiley & Sons, Ltd.     

Investigation of lengthscales, scalar dissipation, and flame orientation in a piloted diffusion flame by LES

This work investigates the structure of a diffusion flame in terms of lengthscales, scalar dissipation, and flame orientation by using large eddy simulation. This has been performed for a turbulent, non-premixed, piloted methane/air jet flame (Flame D) at a Reynolds-number of 22,400. A steady flamelet model, which was represented by artificial neural networks, yields species mass fractions, density, and viscosity as a function of the mixture fraction. This will be shown to suffice to simulate such flames. To allow to examine scalar dissipation, a grid of 1.97 × 10⁶ nodes was applied that resolves more than 75% of the turbulent kinetic energy. The accuracy of the results is assessed by varying the grid-resolution and by comparison to experimental data by Barlow, Frank, Karpetis, Schneider (Sandia, Darmstadt), and others. The numerical procedure solves the filtered, incompressible transport equations for mass, momentum, and mixture fraction. For subgrid closure, an eddy viscosity/diffusivity approach is applied, relying on the dynamic Germano model. Artificial turbulent inflow velocities were generated to feature proper one- and two-point statistics. The results obtained for both the one- and two-point statistics were found in good agreement to the experimental data. The PDF of the flame orientation shows the tilting of the flame fronts towards the centerline. Finally, the steady flamelet approach was found to be sufficient for this type of flame unless slowly reacting species are of interest.     

Large eddy simulation of turbulent premixed flames using level-set G-equation

Level-set G-equation and stationary flamelet chemistry are used in large eddy simulation of a propane/air premixed turbulent flame stabilized by a bluff body. The aim was to study the interaction between the flame front and turbulent eddies, and in particular to examine the effect of sub-grid scale (SGS) eddies on the wrinkling of the flame surface. The results indicated that the two types of turbulence eddies—the resolved large scale eddies and the unresolved SGS eddies—have different effects on the flame. The fluctuation of the flame surface, which is responsible for the broadening of the time averaged mean flame brush by turbulence, depends on the large resolved turbulence eddies. Time averaged mean flow velocity, temperature, and major species concentrations mainly depend on the large scale resolved eddies. The unresolved SGS eddies contribute to the wrinkling at the SGS level and play an important role in the enhancement of the propagation speed of the resolved flame front. In addition, the spatially filtered intermediate species, such as radicals, and the spatially filtered reaction rates strongly depend on the small SGS eddies. The asymptotic behavior of flame wrinkling by the SGS eddies, with respect to the decrease in filter size and grid size, is investigated further using a simplified level-set equation in a model shear flow. It is shown that to minimize the influence of the SGS eddies, fine grid and filter size may have to be used.