带电线状体作用下的导体表面电荷分布

本文采用电磁学理论中的镜像法,利用叠加原理和Mathematica数学软件,计算了均匀带电线状体附近的接地无限大导体平面和带电导体球上的感应电荷分布,同时绘出了感应电荷分布随角度和距离变化的图像。

First-principles study of bulk and (001) surface of TiC

The structural and electronic properties of bulk and (001) plane of TiC were investigated by the first-principles total-energy pseudopotential method based on density functional theory.The calculated bulk properties indicate that bonding nature in TiC is a combination of ionicity,covalency and metallicity,in which the Ti-C covalent bonding is the predominate one.The calculated results of structural relaxation and surface energy for TiC(001) slab indicate that slab with 7 layers shows bulk-like characteristic interiors,and the changes of slab occur on the outmost three layers,which shows that the relaxation only influences the top three layers.Meanwhile,the strong Ti-C covalent bonding can be found in the distribution of charge density on the (110) and (001) planes.Ti-C covalent bonding is enhanced by the charge depletion and accumulation in the vacuum and the interlayer region between top two atomic layers.

First-principles study on mechanical properties of LaMg_3 and LaCuMg_2

Abstract： With the substitution of part Mg in LaMg3 by Cu, the elastic constants CH and C12 increase while C44 decreases, implying an enhanced Poisson effect and smaller resistance to 〈001〉（100） shear. Furthermore, the bulk modulus B increases, while the shear modulus G, elastic modulus E and anisotropie ratio A are reduced. The calculated Debye temperature of LaCuMg2 is lower, implying the weaker interaction between atoms in LaCuMg2. Then, the stress-strain curves in entire range and the ideal strength at critical strain are studied. The present results show that the lowest ideal tensile strength for LaMg3 and LaCuMg2 is in the 〈100〉 direction. The ideal shear strength on the 〈 1 ^-1 0〉（110） slip system of LaMg3 is greater than LaCuMg2. The density of states and charge density distribution are further studied to understand the inherent mechanism of the mechanical properties.

Direct Visual Evidence for Neutral and Charged Hexaphyrin Aromaticity with and without Keto-Defect

We use density functional theory and time-dependent together with a set of extensive mul- tidimensional visualization techniques to characterize the influence of keto effect on charge distribution at ground state and electronic transitions for neutral and charged hexaphyrin aromaticity with and without keto-defect. It is found that the aromaticity is the key fac- tor to influence the ground state Mulliken charges distribution properties, other than the meso-aryl-substituted effect. But with the enhancement of the keto-defect, the distribution changes of Mulliken charges on the hexaphyrin groups are larger than those on the pentaflu- orophenyl substituted groups, following with the aromaticity changes from nonaromatic to aromatic. Furthermore, through characterizing by transition density and charge difference density, direct visual evidence for neutral and charged aromaticity with and without keto- defect can be clearly derived, and the ability of charge transfer between units of monoradical （nonaromaticity） and singlet biradical （aromaticity） forms is much stronger than that of neutral forms.

Numerical simulation of the effect of lower positive charge region in thunderstorms on different types of lightning

Combined with the existing stochastic lightning parameterization scheme, a classic tripole charge structure in thunderstorms is assumed in the paper, and then 2-dimensional fine-resolution lighting discharge simulations are performed to quantitatively investigate the effect of lower positive charge(LPC) on different types of lightning. The results show:(1) The LPC plays a key role in generating negative cloud-to-ground(CG) flashes and inverted intra-cloud(IC) lightning, and with the increase of charge density or distribution range of LPC region, lightning type changes from positive polarity IC lightning to negative CG flashes and then to inverted IC lightning.(2) Relative to distribution range of charge regions, the magnitude of charge density of the LPC region plays a dominant role in lightning type. Only when the maximal charge density value of LPC region is within a certain range, can negative CG flashes occur, and the occurrence probability is relatively fixed.(3) In this range, the charge density and distribution range of LPC region jointly determine the occurrence of negative CG flashes, which has a linear boundary with the trigger condition of IC lightning.(4) The common effect of charge density and distribution range of the LPC region is to change the distribution of positive potential well of bottom part of thunderstorms, and inverted IC lightning occurs when the initial reference potential is close to 0 MV, and negative CG flashes occur when the initial reference potential is far less than 0 MV.

Ion specificity in NaCl solution confined in silicon nanochannels

Ion specificity of Na＋ and C1- ions for NaCI solution confined in silicon nanochannels is investigated with molecular dynamics （MD） simulations. The MD simulation results demonstrate that ion specificity for Na＋ and C1- ions exhibits clearly in na- nochannels with high surface charge density. The two types of ions show different density distributions perpendicular to the channel surface due to the ion specificity when they act as countefions near negatively and positively charged surfaces, respec- tively. Both the two counterion distributions cannot be predicted by Poisson-Boltzmann equation within 0.75 nm near the sur- face. In addition, the ion specificity is also demonstrated through affecting the water density distributions. In the nanochannel with negatively charged surfaces, the presence of the Na＋ ions reduces the number of water peaks in water density distribution profile. In comparison, when the C1- ions act as counterions near positively charged surfaces, they do not affect the number of the water peaks. Besides the influence on the water density distribution, ion specificity also exhibits through affecting the wa- ter molecule orientation in the adsorbed layer. It is found that C1- ions make the water molecules in the adsorbed layer align more orderly than Na~ ions do when the two types of ions act as the counterions near the positively and negatively charged surfaces with the same surface charge density.