Prediction of Structure and Energy of Trans-1,4-Polybutadiene Glassy Surface by Atomistic Simulations of Free-Standing Ultrathin Films

Atomistic modeling of amorphous trans-1,4-polybutadiene (TPBD), using molecular mechanics and molecular dynamics (MD) simulations, is performed to generate three-dimensionally periodic bulk and two-dimensionally periodic thin film condensed phases. The condensed structures are constructed using multiple polymer chains. Structural and energetic relaxations and sampling of properties are performed using MD in the canonical ensemble (NVT) by a procedure that relieves local high-energy spots and brings the system to realistic thermodynamic states. The calculated surface energy for TPBD, 30.72 erg/cm², is in excellent agreement with the reported experimental value of 31 erg/cm². The structure of the surface layers is probed in terms of the atomic mass density variations, bond-bond orientation function profiles, and the distribution of the dihedral angles about the rotatable backbone bonds. The thickness of the surface layer over which the density varies smoothly but rapidly is found to be approximately 15 Å. The level of agreement of the calculated surface energy with the experimental value is superior in comparison to previous investigations in the literature using the atomistic approach for flexible polymers.     

A Monte Carlo study of ant traffic in a uni-directional trail

In this study, we aim to investigate ant traffic in the uni-directional ant trail. We consider two types of ants moving in the trail: one of which smells well and the other does not. The theoretical base of the study is similar to that of the Nagel–Schreckenberg (NaSch) model, but we do not use the exclusion rule, the asymmetrical exclusion rule is employed instead. Ants are placed on the trail as mixed. By keeping the number of ‘poor-smelling ants’ constant, the traffic in the trail is studied as a function of the number of “good-smelling” ants and the evaporation rate probability of pheromone f$f$. The fundamental physical quantities, i.e., mean speed V$V$ and flux F$F$, interestingly show non-monotonic density dependence for some values of f$f$ at some densities.     

Entropic lattice Boltzmann method for turbulent flow simulations: Boundary conditions

We introduce a new concept of boundary conditions for realization of the lattice Boltzmann simulations of turbulent flows. The key innovation is the use of a universal distribution function for particles, analogous to the Tamm–Mott-Smith solution for the shock wave in the classical Boltzmann kinetic equation. Turbulent channel flow simulations demonstrate that the new boundary enables accurate results even with severely under-resolved grids. Generalization to complex boundary is illustrated with an example of turbulent flow past a circular cylinder.     

Adsorption of a spherical nanoparticle in polymer brushes: Brownian dynamics investigation

We use Brownian dynamics simulations to study the adsorption behavior of a nanosized particle in polymer brushes. The adsorption process, the dynamic behavior of the nanoparticle in the brush, the penetration depth, the diffusion coefficient of the nanoparticle in different depths of the brush, and the forces exerted on the nanoparticle by the surrounding brush are all investigated for different grafting densities.     

FJ中子屏蔽层设计及虚拟装配

基于单元块的概念设计,对FJ中子屏蔽层进行了空间布局,并提出命名方法。基于真空室扇区与扇区接口确定的虚拟设计空间,将三维模型特征数字化。通过反求设计方法,对FJ中子屏蔽层进行了结构设计。为缩短设计周期,提高设计效率,采用了骨架建模和Instance建模方法。同时,对FJ中子屏蔽层进行了虚拟装配。     

NOVEL FORMATION AND DECAY MECHANISMS OF NANOSTRUCTURES ON THE SURFACE

For decades the research on thin-film growth has attracted considerable attention as these kinds of materials have the potential for a new generation of device application. It is known that the nuclei at the initial stage of the islands are more stable than others and certain atoms are inert while others are active. In this paper, by using kinetic Monte Carlo simulations, we will show that, when a surfactant layer is used to mediate the growth, a counter-intuitive fractal-to-compact island shape transition can be induced by increasing deposition flux or decreasing growth temperature. Specifically, we introduce a reaction-limited aggregation (RLA) theory, where the physical process controlling the island shape transition is the shielding effect of adatoms stuck to the stable islands on the incoming adatoms. Moreover, the origin of a transition from triangular to hexagonal and then to inverted triangular as well as the decay characteristics of three-dimensional islands on the surface and relations of our unique predictions with recent experiments will be discussed. Furthermore, we will present a novel idea to make use of the condensation energy of adatoms to control the island evolution along a special direction.     

Influence of packing on the vibrations of homogeneous bundles of C60 peapods

The non-resonant Raman spectra of homogeneous bundles of C₆₀ peapods (C₆₀ inserted in single-walled carbon nanotubes) are calculated in the framework of spectral moment method, together with a bond-polarizability model. The evolutions of the low wavenumber range of the Raman spectrum of homogeneous bundles of C₆₀ peapods as a function of the nanotube diameter and the size of bundles are discussed. The effect of the C₆₀ filling factor is investigated in detail. The results are compared to experimental Raman data measured on various samples of C₆₀ peapods.     

红外无损检测在面向等离子体部件检测的应用

建立了主动式内热源激励的红外无损检测平台,并进行了不同缺陷大小的EAST W/Cu 面向等离子体部件(PFC)的无损检测实验(NDT),得到试件表面的红外热图。通过最大温差值融合法消除由试件表面发射率不均匀引起的温度误差,通过快速离散傅里叶变换法提高了图像的信噪比,实现了对W/Cu 面向等离子体部件缺陷的分辨。通过数值模拟的手段对可能影响该检测技术的关键因素进行了定量分析。     

Experimental and numerical study of a conical turbulent partially premixed flame

The structure and dynamics of a turbulent partially premixed methane/air flame in a conical burner were investigated using laser diagnostics and large-eddy simulations (LES). The flame structure inside the cone was characterized in detail using LES based on a two-scalar flamelet model, with the mixture fraction for the mixing field and level-set G-function for the partially premixed flame front propagation. In addition, planar laser induced florescence (PLIF) of CH and chemiluminescence imaging with high speed video were performed through a glass cone. CH and CH₂O PLIF were also used to examine the flame structures above the cone. It is shown that in the entire flame the CH layer remains very thin, whereas the CH₂O layer is rather thick. The flame is stabilized inside the cone a short distance above the nozzle. The stabilization of the flame can be simulated by the triple-flame model but not the flamelet-quenching model. The results show that flame stabilization in the cone is a result of premixed flame front propagation and flow reversal near the wall of the cone which is deemed to be dependent on the cone angle. Flamelet based LES is shown to capture the measured CH structures whereas the predicted CH₂O structure is somewhat thinner than the experiments.