流体粘度的计算机模拟

对流体粘度的计算机模拟作了简单回顾;并利用非平衡分子动力学方法,将在三相点附近的氩看成具有Lennard-Jones势能函数的球形分子,用自编程序对其进行了计算机模拟。     

四分之一超导谐振腔的仿真对比

超导量子电路已成为实现量子计算机的主流技术路线之一,其中四分之一波长超导谐振腔主要用于读取量子比特的状态信息,是实现超导量子电路的关键器件.本文设计了四分之一波长超导谐振腔,利用两种电磁仿真算法(有限元法以及矩量法),对超导谐振腔的传输特性进行建模仿真验证.制备出了设计的超导谐振腔样品,在20±5 mK的低温环境下对其传输特性进行测量.通过仿真结果与设计值和实测值进行对比研究,发现基于矩量法的sonnet软件在仿真准确性、仿真速率以及资源消耗等方面都优于基于有限元法的HFSS软件.同时研究了谐振腔之间的串扰对仿真精度的影响,当谐振腔数目不多时,其相互之间串扰的影响几乎可以忽略.     

宏观放电参数对快原子态氮(N+,Nf)的影响

采用氮直流辉光放电等离子体中快电子和重粒子(N₂⁺,N⁺,N_f)混合的蒙特卡罗方法,模拟研究了快原子态粒子(N⁺,N_f)的产生率及轰击阴极的能量分布随宏观放电参数(P,V)的变化规律.结果表明,存在一最佳放电条件,使阴极壁处粒子(N⁺,N_f)的粒子数密度大且能量高;当电压大于800V时,轰击阴极的活性粒子(N⁺,N_f),主要由N₂⁺-N₂离解过程产生,电压小于300V时,主要由e^--N₂离解过程产生,模拟结果与实验结果相符合.     

The Semiquantitative Determination of Impurities in High-Purity Molybdenum Metal by Optical Emission Spectrography

Abstract

A method is reported for the determination of Ni, Co, Bi, Al, V, Ti, Cu, Si, Pb, Cr, Mg, Sn, and Fe in molybdenum metal by optical emission spectrography. The procedure consists of dissolving the metal in HNO₃ and HCl, evaporating to dryness, and igniting at 500–550°C to MoO₃. The MoO₃ is mixed with an equal weight of GeO₂, which acts as an inert collector, and ignited at 700–750°C to volatilize the MoO₃. This double ignition method concentrates the impurities on the GeO₂ thereby placing the trace elements within the range of the spectrograph. The residue is excited in a d c are at 10 amps and the spectra are recorded on a photographic emulsion.     

Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study

The Young's modulus of graphene with various rectangular and circular vacancy defects is investigated by molecular dynamics simulation. By comparing with the results calculated from an effective spring model, it is demonstrated that the Young's modulus of graphene is largely correlated to the size of vacancy defects perpendicular to the stretching direction. And a linear reduction of Young's modulus with the increasing concentration of mono‐atomic‐vacancy defects (i.e., the slope of ?0.03) is also observed. The fracture behavior of graphene, including the fracture strength, crack initiation and propagation are then studied by the molecular dynamics simulation, the effective spring model, and the quantized fracture mechanics. The blunting effect of vacancy edges is demonstrated, and the characterized crack tip radius of 4.44 Å is observed.     

Solid deformation induced by the adsorption of methane and methanol under sub- and supercritical conditions

Carbonaceous materials with some degree of flexibility in their physical structure can expand or contract under the influence of the forces exerted by adsorbed molecules. To gain insight into how adsorption of non-polar and polar fluids could deform a carbon solid, we present GCMC simulations of sub- and supercritical adsorption of methane and methanol in slit-shaped pores whose walls are made of graphene layers. Our extensive simulation study shows that there is a strong correlation between solvation pressure and solid deformation, and that the expansion or contraction of the pore strongly depends on adsorbate loading, temperature and pore size.     

Some MnIII-porphyrins with de-polymerization activity toward humic acid

Four Mn^III-porphyrin complexes, chloro(tetraphenylporphinato)Mn^III(1,6-diaminohexane), bromo(tetraphenylporphinato)Mn^III(1,6-diaminohexane), azido(tetraphenylporphinato)Mn^III(1,6-diaminohexane), and thiocyanato(tetraphenylporphinato)Mn^III(1,6-diaminohexane), have been synthesized. These complexes have been characterized using UV-Vis, IR, ESI-mass spectra, elemental analyses, magnetic susceptibility measurements, and conductivity measurement. The molar conductance values of these complexes in ethanol indicate non-electrolytes. The utility of these complexes in de-polymerization of coal using humic acid as the coal model has been tested by the optical density method.     

A vectorial algorithm with finite element method for prediction of powder segregation in metal injection molding

The design of the mold and the choice of the injection parameters for metal injection molding (MIM) is required to maintain homogeneity of the filled mixture. However, powder segregation is unavoidable in MIM because of the significant difference in densities of the metallic powder and the polymer binder. To achieve an effective prediction of segregation effect, a biphasic model based on mixture theory is employed. The viscous behaviors of each phase and the interaction coefficient between the flows of the two phases should be determined. The solution of two coupled Navier–Stokes equations results in a tremendous computation effort. The previous development of an explicit algorithm makes the biphasic simulation much faster than that of the classic methods. However, it is strongly desired to reduce or even eliminate the numerous global solutions for pressure fields at each time step. Hence, a new vectorial algorithm is proposed and developed to perform the simulation only by vectorial operations. It provides the anticipated efficiency in the simulation of biphasic modeling, and the advantage to use the classic elements of equal‐order interpolations. Some results produced by the two algorithms are compared with the experimental values to validate the new vectorial algorithm. Copyright © 2012 John Wiley & Sons, Ltd.     

A study on the phase transformation behaviour of Cu-20wt.Sn alloy produced using powder metallurgy method: Experimental and molecular dynamics modelling

In this study, Cu-20wt.Sn alloy was produced by powder metallurgy (PM) method by using high purity element powders. The phases in the microstructure of the produced alloy were determined by XRD study. The phase transformation behaviour of the alloy was investigated by DSC and modelling method. Moreover, the Cu-20wt.Sn alloy system was modelled with molecular dynamics (MD) simulation based on modified Embedded Atom Method (MEAM). The radial distribution function (RDF) was calculated to determine the structural properties of system during the phase transformations. The experimental results showed that the transformation ($\alpha +\delta$) → ($\alpha +\gamma$) occur at temperature above 500°C. The simulation results showed that the phase transformation $\alpha +\delta \to \alpha +\gamma$ occurs at 550°C temperature. Our simulation results are in reasonable agreement with the experimental data.