利用已有的二维雷暴云起电模式，加入气溶胶模块，建立一个完善的雷暴云起电模式。结合SEET个例，初步探讨了气溶胶浓度对雷暴云内各种水成物粒子荷电情况的影响。发现气溶胶的浓度与雷暴云内云滴、霰粒、冰雹以及雨滴等水成物粒子在空间所携带的最大电荷面密度值以及电荷量有很好的正相关性；同时气溶胶粒子浓度的增加使得雨滴在空间携带电荷量达到峰值的时间有一定提前。

In this article,a complete thunderstorm electrification model is proposed by adding the aerosol module to the existing two-dimensional thunderstorm electrification model. The SEET case is used to discuss the effect of dif-ferent aerosol concentration on the electric charge of various particles in thunderstorm cloud. The result shows that a good positive correlation exists between the aerosol concentration and maximum charge density/quantity carried by particles like the cloud droplet,graupel grain,hail or raindrop in the thunderstorm cloud,and the increase of the aerosol particle concentration will bring forward the time of the charges brought by the raindrop to reach its peak.

采用密度泛函理论(DFT)和B3LYP/3-21+G(d)基组,优化了21种单取代苯甲酸分子结构,发现羧基上氧原子的自然原子轨道电荷(NBO-O)值与其实验pKa值之间存在良好的线性关系(R=-0.973 6),比其原子核静电势电荷(ESP-O)值拟合的要好。计算了20种典型未知pKa值的单和多取代苯甲酸化合物的NBO参数,代入拟合出的优势线性参数方程,发现其预测值与流行软件ACD Lab 6.0预测得到的单和多取代苯甲酸的pKa值非常接近,最大偏差ΔpKa小于±0.03,且新方法可以估测到pKa值小数点后3位数。

Density functional theory DFT B3LYP/3-21+G(d) basis set were used to optimize the molecular structure of 21 kinds of benzoic acid and substituted benzoic acid, it’s found that the natural atomic orbital charge value of O atom on the benzoic acid has good linear relativity with its experimental pKa value, generally has better fitting result than its charge value of the electrostatic potential (ESP). NBO parameters of 20 substituted benzoic acid compounds with unknown pKa values were calculated, they were substituted into the fitted linear parametric equation, it was found that the computed results were very close to substituted benzoic acid pKa value predicted by the popular software ACD-Labs 6.0.

以钛酸四丁酯和硝酸钐为主要原料,采用溶胶-凝胶法制备了Sm掺杂TiO2薄膜。Sm掺杂的摩尔分数分别为0,2%,5%,10%和20%。采用XRD和TG-DTA表征了薄膜的结构和热重特性,使用电化学工作站和紫外-可见分光光度计研究了薄膜的电致变色性能。结果表明,Sm掺杂使得TiO2薄膜具有更高的无定形程度。250℃热处理的Sm掺杂TiO2薄膜具有较高的电荷存储能力和循环可逆性。Sm掺杂量为5%时,薄膜的峰值电流最大,电荷存储能力最强,注入电荷密度为13.35 mC/cm2,循环可逆性K值为0.92。Sm掺杂TiO2薄膜在可见光范围内具有较好的光学透明度,透光率在70%~80%。适于用作电致变色器件的离子存储层。

Sm doped TiO2 thin films were prepared by sol-gel methods with butyltitanate and samarium nitrate as main components.The Sm doping molar ratios are 0,2%,5%,10% and 20%.Structural,thermogravimet-ric and electrochemical properties were investigated by XRD,TG-DTA,cyclic voltammetry curves(CV)and ul-traviolet visible spectroscopy.The result indicates that the Sm doped TiO2 thin film has higher amorphous de-gree.When the heat processing temperature was at 250 ℃,Sm doped TiO2 thin film has good ion storage ca-pacity and cyclic reversibility.When the doped amount of Sm was at 5%,the peak current of thin film reaches its maximum value with most powerful charge storage capability,injected charge density at 13.35 mC/cm2 ,and cyclic reversibility K value at 0.92.Sm doped TiO2 thin film has good transparency in the visible light range and transmittance was 70%-80%.This would be used as ion storage material in electrochromic glass.

本文研究了改性粘土悬浮液中硫酸根对其去除藻华生物效率的影响,通过Zeta电位、沉降速率和粒径分布等分析了改性粘土对藻华生物的去除效率,探讨了硫酸根与改性粘土的作用机制.结果显示:改性粘土对抑食金球藻(Aureococcus anophagefferens)的去除效率随悬浮液中硫酸根浓度的增加呈现先降低后升高的趋势,改性湖北土和改性江苏土对抑食金球藻去除率较低时(＜40％)的硫酸根浓度分别为6.46×10-3-2.42×10-1mol/L和6.46×10-3-2.42×10-2mol/L;改性粘土颗粒的Zeta电位随着硫酸根浓度的增加而降低,然后保持相对稳定;悬浮液中改性粘土颗粒的沉降速率和中值粒径D50呈现先增加后降低的趋势,对于改性江苏土,在硫酸根浓度为2.42×10-2mol/L时颗粒的沉降速率最大.综上所述,悬浮液中硫酸根主要通过降低粘土颗粒表面电荷密度、桥联改性粘土组分和影响粘土颗粒分散性等作用影响改性粘土对藻华生物的去除效率.

In present study,we investigated the effects of sulfate ion in suspension on modified clay particles in removing brown tide organism Aureococcus anophagefferens.Zeta potentials,size distribution,and coagulation rates were employed to study the mechanism of sulfate ion on modified clay particle behaviors.Clay samples used for the experiment were taken from Jiangsu and Hubei termed GXJS and GXHB,respectively.Correlations between zeta potential,coagulation rates,and removal efficiency were analyzed.The results show that as the concentration of sulfate ion increase in modified clay suspension,the removal efficiency by modified clay on Aureococcus anophagefferens decreased gradually and then increased.The removal efficiency was low (＜40％) when the concentration was between 6.46×10-3-2.42×10-1mol/L and 6.46×10-3-2.42×10-2mol/L for GXHB clay and GXJS clay respectively.The zeta potential of the modified clay particle decreased gradually with increasing concentration of sulfate

为了研究稀土掺杂对单层MoS2电子结构的影响,文章基于密度泛函理论框架下的第一性原理,采用平面波赝势方法分别计算了本征及La,Ce,Nd掺杂单层MoS2的晶格参数、能带结构、态密度和差分电荷密度.计算发现,稀土掺杂所引起的晶格畸变与杂质原子的共价半径大小有关,La杂质附近的键长变化最大,Nd杂质附近的键长变化最小.能带结构分析表明,La掺杂可以在MoS2的禁带中引入3个能级,Ce掺杂可以形成6个新能级,Nd掺杂可以形成4个能级,并对杂质能级属性进行了初步分析.差分电荷密度分布显示,稀土掺杂可以使单层MoS2中的电子分布发生改变,尤其是f电子的存在会使差分电荷密度呈现出反差极大的物理图象.

To study the effect of rare earth element doping on the electronic structure of monolayer MoS2, the lattice parame-ters, band structures, density of states, and electron density differences of La, Ce and Nd doped and intrinsic monolayer MoS2 are calculated, respectively, using first-principles density functional theory based on the plane wave pseudopoten-tial method in this paper. Calculations indicate that variations of bond length near La impurity are maximum, but they are the minimum near Nd impurity. Analysis points out that lattice distortion in doped monolayer of MoS2 is relative to the magnitude of the covalent radius of doping atom. Analysis of band structure shows that La, Ce and Nd doping can induce three, six and four energy levels, respectively, in the forbidden band of MoS2, and that the properties of impurity levels are analyzed. Rare earth doped monolayer MoS2 make change in electron distribution through the analysis of electron density difference, and especially, the ex