Structural, Electronic, and Optical Properties of Noble Metal Clusters from First Principles

We examine low-energy isomeric forms, static polarizabilities, and optical absorption spectra of Ag _n , n = 2–8, and Au _n , n = 2–3, clusters using first principles computations within the static and time-dependent versions of the density functional theory. The noticeable decrease in the static polarizabilities of Ag₇ and Ag₈ compared to the values characteristic of Ag _n , n = 2–6, is correlated with the transition from two-dimensional to three-dimensional structures at n = 7. The optical spectra computed within the time-dependent local density approximation for the most stable structures are in good agreement with the available experimental data and the results of earlier theoretical studies. Optical spectra of higher-energy isomers typically present features that are not observed in the experimental spectra. The d electrons affect the spectra of noble metal clusters by quenching the oscillator strengths through screening of the s electrons and by getting directly involved in the excitations. Due to the larger s–d hybridization in Au compared to Ag, these effects are more pronounced in Au _n clusters.     

On the structure formation of hydrophobed particles in the boundary layer of water and octane phases

Two-dimensional aggregation of the surface modified glass beads was carried out in the boundary layer of water and octane phases. The effect of particles' hydrophobicity was investigated on the structure of forming aggregates and the growth process. The structure of the aggregates and their growth were characterized by a density function which demonstrates the change of mean particle density as a function of aggregate size. The growth yielded fractal or nonfractal structures in the investigated systems. The fractal structure of the aggregates was observed to be dependent on restructuring processes controlled by the surface properties of the beads.The experimental results are compared with earlier findings for aggregation of hydrophobic beads in the boundary layer of water and air phases.On leave from Loránd Eötvös University, Budapest, Hungary     

考虑壁面接触效应的微流动数值模拟

使用level set和volume of fluid(VOF)方法对考虑壁面接触效应的不可压缩两相微流动进行数值模拟.对于level set方法,计算基于MAC网格,使用二阶投影算法求解二维Navier-Stokes(N-S)方程和level set函数方程;对于VOF方法,通过引入计算网格内的体积分数,将流场的参数转化为体积平均值,界面的形状由体积分数连续方程的解决定.给出一些计算实例,并和现有的实验结果进行比较.     

Can We Merge the Weak and Strong Tetrel Bonds? Electronic Features of Tetrahedral Molecules Interacted with Halide Anions

Using the orbital-free quantum crystallography approach, we have disclosed the quantitative trends in electronic features for bonds of different strengths formed by tetrel (Tt) atoms in stable molecular complexes consisting of electrically neutral tetrahedral molecules and halide anions. We have revealed the role of the electrostatic and exchange-correlation components of the total one-electron static potential that are determined by the equilibrium atomic structure and by kinetic Pauli potential, which reflects the spin-dependent electron motion features of the weak and strong bonds. The gap between the extreme positions in the electrostatic and total static potentials along the line linking the Tt atom and halide anion is wide for weak bonds and narrow for strong ones. It is in very good agreement with the number of minima in the Pauli potential between the bounded atoms. This gap exponentially correlates with the exchange-correlation potential in various series with a fixed nucleophilic fragment. A criterion for categorizing the noncovalent tetrel bonds (TtB) based on the potential features is suggested.     

Behavior of Auramine O in the Aqueous Solution of Two Kolliphors and Their Mixture

The studies on the behavior of Auramine O (AuO) at the water–air interface and in the bulk phase of the aqueous solution of Kolliphor^® ELP (ELP) and Kolliphor^® RH 40 (RH40) and their mixture were based on the results obtained from the measurements of the contact angle of water, formamide and diiodomethane on the polytetrafluoroethylene covered by the AuO layer, the surface tension of the aqueous solution of AuO, AuO + ELP, AuO + RH40, AuO + ELP + RH40, density and fluorescence intensity. Based on the obtained results, it was possible to determine components and parameters of the AuO surface tension, concentration and composition of the mixed monolayer, including AuO, ELP and RH40, as well as that of the mixed micelles, and to determine the Gibbs standard free energy of adsorption, micellization and AuO solubilization. The obtained results also showed that surface tension isotherms of the studied solutions can be described by the Szyszkowski equation and the exponential function of the second order and predicted by the Fainerman and Miller equation. In addition, the mixed surface layer composition can be predicted based on the contribution of the components of this layer to the water surface tension reduction.     

Galilean炮在刚性壁上的回弹1)

研究了Galilean炮——即若干个直径递增的弹性球组成的球链---撞击刚性壁回弹的问题。采用三种力学模型：分离刚体的多次"弹性"碰撞、多刚体的接触碰撞、以及有限元模拟,对球链撞击问题进行了分析,旨在给出碰撞结束后末端小球的飞离速度与入射速度的比值。研究表明：球链碰撞反弹后将会散开,末端小球的飞离速度明显大于球链入射速度;当入射球链间存在间隙时,末端小球的速度增幅更加明显。通过实验展现了这种末端小球回弹速度增加的现象。     

熔石英表面杂质元素在酸蚀过程中的变化

为了探寻熔石英表面痕量杂质元素种类以及随HF酸蚀刻过程中的变化情况,用质量分数为1%HF酸溶液对熔石英进行长达24,48,72,96 h的静态蚀刻实验。结合飞行时间二次离子质谱（TOF-SIMS）和X射线光电子能谱（XPS）测试分析结果发现,熔石英试片表面的痕量杂质元素主要含有B,F,K,Ca,Na,Al,Zn和Cr元素,其中绝大部分都存在于贝氏层中,在亚表面缺陷层检测到有K,Ca元素。所含有的K,Na杂质元素会与氟硅酸反应生成氟硅酸盐化合物。分析表明,在HF酸蚀刻的过程中一部分杂质元素将被消除,一部分杂质元素和生成氟硅酸盐化合物会随着蚀刻液逐渐从熔石英表面向表面纵深方向扩散并被试片吸附沉积,且随着深度的加深各元素的相对含量逐渐减少。     

电磁轨道炮高速滑动接触电阻的定量表征

从描述电磁轨道炮炮口电压波形的场路模型出发,构建了电枢/轨道高速滑动接触电阻与轨道电流波形、炮口电压波形、电枢膛内速度曲线和轨道结构参数之间的关系,依据此关系可定量表征电磁轨道炮高速滑动接触电阻。实例计算表明,电枢/轨道高速滑动接触电阻的变化依赖于轨道电流变化,对应电流上升段、平顶段和电流下降段。在平顶段接触电阻最小约0.2 m,在电流上升段和电流下降段,接触电阻达3 m。     

球链中冲击扰动的传播

采用Hertz 接触理论处理牛顿摆中球与球之间的相互接触,建立球链碰撞模型,观察到碰撞过程中类似孤立波的传播现象。为了便于处理“n 对m”碰撞的计算,编写了带有GUI (graphic user interface) 界面的计算程序,可以研究不同撞击球个数对撞击过程的影响,包括球心位置、球心速度以及相邻小球间的变形量与相互作用力随时间的变化规律。进一步比较了一维球链模型和三维有限元模型的结果,并实验观察了碰撞过程的细节,得到一致性结论。     

大型舰船在水下接触爆炸下的毁伤与防护研究综述

大型舰船受到水中兵器的巨大威胁,尤其是在水下接触爆炸情况下,船体结构将产生严重的局部毁伤,给舰船的战斗力乃至生命力带来严峻挑战。本文以大型舰船水下防护结构为研究对象,简要概述了各国海军大型舰船水下防护结构形式的发展历程,分析了水下接触爆炸下的毁伤载荷以及对舷侧多舱防护结构的毁伤机理,总结了基于具体结构和不同毁伤元的防护措施;并针对目前的研究现状,提出了有待进一步研究的问题。以期为舰船的水下防护设计提供参考,从而提高我国大型舰船的结构抗毁伤能力