Modeling and simulation of vibrational breathing-like modes in individual multiwalled carbon nanotubes

We study the collective vibrational breathing modes in the Raman spectrum of multiwalled carbon nanotubes (MCNTs). First, a bond polarization theory and the spectral moment's method (SMM) are used to calculate the non-resonant Raman frequencies of the breathing-like modes (BLMs) and the tangential-like ones (TLMs). Second, the Raman active modes of MCNTs are computed for different diameters and numbers of layers. The obtained low frequency modes in MCNTs can be identified to each single-walled carbon nanotubes. These modes that originate from the radial breathing ones of the individual walls are strongly coupled through the concentric tube–tube van der Waals interaction. The calculated BLMs in the low-frequency region are compared with the experimental Raman data obtained from other studies. Finally, special attention is given to the comparison with Raman data on MCNTs composed of six layers.     

基于多次平移的平面绝对检测仿真

将待测面形表示为多项式的和,通过分别沿x,y向多次平移待检光学元件得到移动前后待测元件面形差,采用最小二乘法拟合多项式系数,得到待检光学元件的绝对面形。推导了多次平移法的理论公式,并进行了仿真实验,模拟了移动次数、移动间隔和采样点数对测量精度的影响。仿真结果表明:待测平面与初始平面残差图的均方根值为5.118×10~(-13)λ,理论误差达到高精度平面面形检测要求。     

颗粒滚动摩擦系数对堆积特性的影响

为探讨颗粒摩擦系数对堆积特性的影响,利用离散单元法,模拟静摩擦系数固定时,变化滚动摩擦系数对椭球形颗粒堆积角及堆积体的影响.利用自制斜面仪测定了颗粒静摩擦系数,并对滚动摩擦系数与堆积角建立线性方程.结果表明,滚动摩擦系数对颗粒堆积特性有显著影响,颗粒堆积角随滚动摩擦系数增大而增大,边界圆与连续圆间的间隙随滚动摩擦系数增大而减小.依据颗粒堆积过程中旋转动能的变化可以阐述上述结果,建立的滚动摩擦系数与堆积角的线性方程可为具体颗粒物料滚动摩擦系数的获取提供数值测量思路.模拟堆积的过程可为散体物料一些不易测量的参数进行虚拟实验标定.     

静电场描绘的一种改进方法

本文介绍的是使用算术平均法作出等势线,描绘静电场。与课本中的方法进行比较,结果误差更小,更准确的描绘了静电场的分布。     

Phase separation of symmetrical polymer mixtures in thin-film geometry

Monte Carlo simulations of the bond fluctuation model of symmetrical polymer blends confined between two neutral repulsive walls are presented for chain lengthN _A=N _B=32 and a wide range of film thicknessD (fromD=8 toD=48 in units of the lattice spacing). The critical temperaturesT _c (D) of unmixing are located by finite-size scaling methods, and it is shown that , wherev ₃0.63 is the correlation length exponent of the three-dimensional Ising model universality class. Contrary to this result, it is argued that the critical behavior of the films is ruled by two-dimensional exponents, e.g., the coexistence curve (difference in volume fraction of A-rich and A-poor phases) scales as , where ₂ is the critical exponent of the two-dimensional Ising universality class ( ₂=1/8). Since for largeD this asymptotic critical behavior is confined to an extremely narrow vicinity ofT _c (D), one observes in practice effective exponents which gradually cross over from ₂ to ₃ with increasing film thickness. This anomalous flattening of the coexistence curve should be observable experimentally.     

Fraunhofer Diffraction Pattern by a Slit Aperture between a Knife Edge and a Metal Cylinder

The Fraunhofer diffraction pattern of an aperture formed between a knife edge and a smooth surface of a turned metal cylinder or half cylinder is different from the diffraction pattern of an ideal slit aperture. The diffraction pattern is simulated by adding the light reflected by the cylinder surface to the pattern formed by a slit, and is measured using a cylinder that has been partly cut away so that it can represent either a full or half cylinder. The theoretical and measured patterns agree well with each other.     

Molecular dynamics simulations of hydrogen adsorption/desorption by palladium decorated single-walled carbon nanotube bundle

Utilising molecular dynamics simulations, the hydrogen molecules adsorption isotherms of the (8,?0) palladium decorated single-walled carbon nanotube (SWNT) were obtained. The hydrogen adsorption was studied on the external, interstial and internal surfaces of the SWNT bundle at several temperatures ranging from 77 to 400?K. The results were compared with the bare single-walled carbon nanotube bundle under the same conditions. The decorated carbon nanotube bundle hydrogen adsorption was significantly higher than that of the bare one. The hydrogen desorption and readsorption were studied using temperature as the readsorption/desorption variable. The rate constants were calculated for the hydrogen desorption at different temperatures. The calculated decorated SWNT bundle hydrogen desorption activation energy was higher than that for the bare SWNT bundle. The calculated activation energies for the hydrogen desorption in both nanotube bundles specified the temperature dependency of hydrogen desorption.     

Thermal conductivity of nanofluids and size distribution of nanoparticles by Monte Carlo simulations

Nanofluids, a class of solid–liquid suspensions, have received an increasing attention and studied intensively because of their anomalously high thermal conductivites at low nanoparticle concentration. Based on the fractal character of nanoparticles in nanofluids, the probability model for nanoparticle’s sizes and the effective thermal conductivity model are derived, in which the effect of the microconvection due to the Brownian motion of nanoparticles in the fluids is taken into account. The proposed model is expressed as a function of the thermal conductivities of the base fluid and the nanoparticles, the volume fraction, fractal dimension for particles, the size of nanoparticles, and the temperature, as well as random number. This model has the characters of both analytical and numerical solutions. The Monte Carlo simulations combined with the fractal geometry theory are performed. The predictions by the present Monte Carlo simulations are shown in good accord with the existing experimental data.     

A study on the distribution of adsorbed nanoparticles

We use Monte Carlo simulation to calculate the distributions of particles under adsorption force near planar and cylindrical surfaces,respectively.Both hard sphere interaction and repulsive Yukawa (screened coulomb) interaction are employed in our simulations.We study the influence of the inter-particle potentials.The difference between the MC simulation results and the analytical results of ideal gas model shows that the interaction between particles plays an important role in the density distribution under external fields.Moreover,the 2-dimensional constructions of particles close to the surface are studied and show relations of the interaction between particles.These results may indicate us how to improve the methods of building nanoparticle coatings and nano-scale patterns.     

First-principles modelling of scanning tunneling microscopy using non-equilibrium Green’s functions

The investigation of electron transport processes in nano-scale architectures plays a crucial role in the development of surface chemistry and nano-technology. Experimentally, an important driving force within this research area has been the concurrent refinements of scanning tunneling microscopy (STM) techniques. The theoretical treatment of the STM operation has traditionally been based on the Bardeen and Tersoff–Hamann methods which take as input the single-particle wave functions and eigenvalues obtained from finite cluster or slabs models of the surface-tip interface. Here, we present a novel STM simulation scheme based on non-equilibrium Green’s functions (NEGF) and Wannier functions which is both accurate and very efficient. The main novelty of the scheme compared to the Bardeen and Tersoff–Hamann approaches is that the coupling to the infinite (macroscopic) electrodes is taken into account. As an illustrating example we apply the NEGF-STM method to the Si(001)-(2×1):H surface with sub-surface P doping and discuss the results in comparison to the Bardeen and Tersoff–Hamann methods.