Atomic-scale simulation of nano-grains:structure and diffusion properties

Nanograins are characterized by a typical grain size from lto 100 nm.Mclecular dynamics aimubations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm.We study the influence of grain size on structure and diffusion properties of the nanograins.The results reveal that as the grain size is reduced,the fraction of grain surface increases significantly,and the surface width is approximately constant；the diffusicn coefficlent is increased sharply,and the relation of the diffusion coefficient and the grain size is close to exponential relation below 10nm.     

关于参数方程中参数的选取

一条曲线是具有某些特征的点的轨迹,在直角坐标系(或极坐标系)中,当一点的坐标(x,y)(或!,")都是同一个变数t的函数时,如果对于t的每一个允许值,方程所确定的点都在某一条曲线上,同时这条曲线上的任意一点的坐标都可以由t的某一个允许值通过方程得到。那么这个方程就叫做曲线的参数方程。     

PREPARATION AND CATALYTIC ACTIVITY OF BIOACTIVE FIBERS

Two kinds of water-soluble metallophthalocyanines, binuclear cobalt phthalocyanine （Co2Pc2） and binuclear ferric phthalocyanine （Fe2Pc2）, were synthesized through phenylanhydride-urea route and characterized by elemental analysis and FT-IR spectra. Binuclear metallophthalocyanine derivatives （Mt2Pc2） were immobilized on silk fibers and modified viscose fibers to construct bioactive fibers of mimic enzyme. Mt2Pc2 was used as the active center of bioactive fibers, viscose and silk fibers as the microenvironments. The catalytic oxidation ability of bioactive fibers on the malodors of methanthiol and hydrogen sulfide was investigated at room temperature. The experimental results indicated that the catalytic activity of such bioactive fibers was closely correlative to the types ofbioactive fibers and substrates.     

中国石油大学（华东）两项目获2008年度教育部科学研究重点项目资助

2008年度教育部科学技术研究重点项目评审工作已经结束，根据教技司[2008]68号和教技司[2008]76号文件通知，中国石油大学共有2个项目获得教育部科学研究重点项目资助，分别是：机电工程学院牛文杰副教授等申报的“油藏数值模拟三维限定PEBI网格剖分算法及软件系统研究”；     

可压稠密气固两相流动过程的模拟计算

基于稠密气体分子运动论和颗粒动理学,建立可压稠密气固两相流动模型。采用梯度模拟来考虑气相可压缩性对气相湍流的影响。模拟计算表明气固两相射流速度沿轴向和径向减小,颗粒浓度下降。气固两相射流具有高的颗粒温度,呈现强烈的气固两相湍流流动特性。     

一类复杂循环排队系统的计算机模拟及其在进程调度中的应用

讨论了顾客到达时间和服务时间与等待队列队长有关的排队系统模拟,顾客服务次数不止1次即出现循环的复杂排队系统,引入到达因子、服务台因子和循环因子,在串并联多服务台情形下建立了4类计算机模拟模型,给出该复杂循环排队系统在进程调度中的应用并进行了计算机模拟.     

双氯芬酸钠与牛血清白蛋白结合反应的特征

在模拟人体生理条件下,采用荧光光谱和紫外 可见吸收光谱法研究了双氯芬酸钠与牛血清白蛋白的结合反应.实验结果显示,双氯芬酸钠对牛血清白蛋白有较强的荧光猝灭作用,该猝灭过程主要为静态荧光猝灭过程;二者结合常数KLB=2.167×105mol·L-1;二者的结合位置距212位色氨酸2.13nm;同时,由结合反应的热力学参数得出二者作用力主要是氢键或VanderWall's力.     

A modal analysis for the acoustic radiation problems, Ⅱ. Examples

The acoustic radiation modes and the field distribution modes describe the radiation patterns of a complex vibrating surface and the field distribution patterns respectively. The physical meanings of the acoustic radiation modes and the field distribution modes are revealed by numerical method. For a sphere body, a spinning body and a rectangular body, the geometrical patterns of the acoustic radiation modes and the field distribution modes are given. The radiation mode 1 represents the radiation behavior of a monopole radiator, the radiation modes 2 through 4 represent the radiation behavior of dipole radiators respectively, and the radiation modes 5 through 9 represent the radiation behavior of quadrapole radiators respectively. The acoustic radiation modes and the field distribution modes introduce the multi-pole decomposition method into discussion of the acoustic radiation problems.     

识别混凝土板内部缺陷的人工神经网络算法

以一维有缺陷混凝土板为研究对象，分别采用Leverberg-Marcluardt和径向基神经网络算法，对缺陷的深度与厚度进行识别，从而实现对混凝土板内部缺陷的三维重构，称为红外CT模拟．两类神经网络算法的识别结果表明：Leverberg-Marcluardt神经网络较径向基神经网络具有更好的收敛精度与计算效率．     

二元液态金属Cu-Ni和Ag-Cu凝固过程的分子动力学模拟研究

用Quantum Sutton-Chen多体势对Ag6Cu4和CuNi液态金属凝固过程进行了分子动力学模拟研究.在冷却速率2×1012到2×1014K/s范围内,CuNi总是形成fcc晶体结构,而Ag6Cu4总是形成非晶态结构.考虑到CuNi及AgCu中原子半径之比分别为1.025和1.13,那么模拟结果证实了原子的尺寸差别是非晶态合金形成的一个主要影响因素.此外采用键对及原子多面体类型指数法对凝固过程中微观结构组态变化的分析,不但能说明二十面体结构在非晶态合金形成和稳定性中所起的关键作用,又有助于对液态金属的凝固过程、非晶态结构特征的深入理解.