PbWO4晶体空位型缺陷电子结构的研究

采用基于密度泛函理论的相对论性离散变分和嵌入团簇方法计算了PbWO4晶体中与氧空位和铅空位相关缺陷的态密度分布,并运用过渡态方法计算了其激发能.结果表明:PbWO4晶体中WO3+VO缺陷的O2p→W5d跃迁可引起350nm和420nm附近的吸收,并且发现VPb的存在可以使WO42基团的禁带宽度明显变小 关键词： PbWO4晶体 密度泛函 氧空位和铅空位 态密度分布     

Sensitivity of depolarized lidar signals to cloud and aerosol particle properties

Measurements from depolarized lidars provide a promising method to retrieve both cloud and aerosol properties and a versatile complement to passive satellite-based sensors. For lidar observations of clouds and aerosols, multiple scattering plays an important role in the scattering process. Monte Carlo simulations are carried out to investigate the sensitivity of lidar backscattering depolarization to cloud and aerosol properties. Lidar parameters are chosen to be similar to those of the upcoming space-based CALIPSO lidar. Cases are considered that consist of a single cloud or aerosol layer, as well as a case in which cirrus clouds overlay different types of aerosols. It is demonstrated that besides thermodynamic cloud phase, the depolarized lidar signal may provide additional information on ice or aerosol particle shapes. However, our results show little sensitivity to ice or aerosol particle sizes. Additionally, for the case of multiple but overlapping layers involving both clouds and aerosols, the depolarized lidar contains information that can help identify the particle properties of each layer.     

Effect of end groups on complexation kinetics between cyclodextrins and guest polymers

α‐Cyclodextrin (α‐CD) has been complexed with various poly(ethylene glycol) (PEG) derivatives in aqueous solution. It has been found that the end groups of PEG derivatives affect the complexation kinetics greatly, but have only a little influence on the thermodynamic behavior. By increasing the hydrophobicity of end groups, the complexation speeds up rapidly. On the other hand, the bulky end groups slow down the threading of polymeric guests into the cavity of CD. By changing the hydrophobicity and the size of end groups, the complexation rate can be adjusted in the range of several orders of magnitudes, which should be quite useful in the design of new supramolecular systems. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 2050–2057, 2006     

类氢类氦类锂镁离子双电子复合的旁观电子角动量研究

类氢类氦类锂镁离子经中间双激发态进行的双电子复合过程在研究惯性约束聚变电子温度中占有很重要的地位.用准相对论方法计算了双电子复合经不同Rydberg态跃迁通道的复合速率系数,并给出不同离化度离子的双电子复合速率系数随电子温度的变化规律.显示出离子的相关能对峰值的电子温度有很大影响,当类氢离子跃迁通道的旁观电子角动量为1时双电子复合系数最大,而类锂离子是旁观电子角动量为3时最大. 关键词： 双电子复合 镁离子 角动量     

量子卡诺循环

以经典理想气体为工质的卡诺热机循环由两个等温和两个绝热过程构成，热机可逆时，它的效率为最大。本文建立一种量子卡诺热机循环模型，该量子卡诺热机循环以一维无限深势阱中极端相对论粒子系统为工质。通过分析，发现该量子卡诺热机循环中的等温和绝热过程和经典卡诺热机的等温和绝热过程具有相似之处，它的效率表达式和经典热力学的可逆卡诺热机的效率表达式也类似，只是用系统的哈密顿量的期望值即系统的能量平均值代替经典热力学中的温度。     

Growth of NaBi（WO4）2 Dendrite and Mechanism

The solid-liquid interface motion of NaBi（WO4）2 （NBWO） melt crystal growth is observed in an in situ system, in which the whole processes of interface transition from fiat interface and cellular to dendrite are visualized. The spacing of the dendrite under smaller temperature gradient turns out to be larger than that under larger temperature gradient, which is found to be sensitive to the temperature distribution. The mechanism of dendrite growth of NBWO is studied based on the model of the growth units of anion coordination polyhedra. The { 001} face has two apex links, so it shows higher stability and has high growth rate and forms the arm of dendrite, whereas the {010} face has only one apex link, and thus shows relative slower growth rate and firstly forms the branches.     

Dynamical Properties of Potassium Ion Channels with a Hierarchical Model

It is well known that potassium ion channels have higher permeability than K ions, and the permeable rate of a single K ion channel is about 108 ions per second. We develop a hierarchical model of potassium ion channel permeation involving ab initio quantum calculations and Brownian dynamics simulations, which can consistently explain a range of channel dynamics. The results show that the average velocity of K ions, the mean permeable time of K ions and the permeable rate of single channel are about 0.92nm/ns, 4.35ns and 2.30 ×10^8 ions/s, respectively.     

Paper-like Microfibrous Nickel Catalyst for Hydrogen Production via NH3 Decomposition in Fuel Cell Applications

Recently, miniature H2 generator to power fuel cells for portable/micro electronic devices and passenger propulsion has been the focus of intense research activities1-3. One of the strategies is to find simple CO-free H2 production with novel microreactor…     

非均匀散射层矢量辐射传输(VRT)方程高阶散射解的迭代法

将散射介质层在z轴方向划分成薄层，用薄层的一阶散射强度、Fourier变换和迭代方法求解散射介质整层的矢量辐射传输(VRT)方程的高阶散射解.该方法将一阶散射与高阶散射迭代结合起来，计算公式简明，可计算高阶迭代解，计算时间少.计算结果与一层均匀散射介质的VRT方程一阶Mueller矩阵解、半空间均匀散射介质二阶Mueller矩阵解、以及离散坐标-特征值特征矢量法的VRT热辐射的数值解作了全面的比较.提出并讨论了非均匀散射层主动与被动VRT方程的高阶解.本计算程序可以通用于非球形粒子多层结构及非均匀介质的散射和热辐射计算. 关键词： VRT方程 分层 迭代解