KBn(n=1~10)团簇的结构和性质的密度泛函理论研究

应用密度泛函理论(DFT) B3LYP方法在6-311+G(d)水平上计算并分析了KBn(n=1~10)团簇的几何结构及电子性质和极化率.通过研究团簇的平均结合能、能级间隙、二阶能量差分分析了团簇的稳定性规律,研究表明: KBn(n=1~10)团簇基态多数为立体构型,能级间隙和二阶能量差分结果表明KB3与KB9是幻数团簇.对团簇基态的极化率研究表明KBn团簇的电子结构随B原子的增加趋于紧凑,基本形成了一定的堆积方式.静态第一超极化率研究表明KB8与KB4两种平面构型的团簇具有较好的非线性光学性能.     

基于光线光学的非线性自聚焦现象的仿真分析

采用光线光学方法对非线性自聚焦现象进行仿真, 能够从宏观上直观地体现强激光的传输过程, 同时避免采用近轴近似、自相似近似等. 本文采用在光传输路径上垂直于光轴切片的方法, 将光的非线性传输转化为切片上的光对折射率的调制作用和切片间的线性传输. 在切片端面上统计光强后对量化误差进行了抑制, 而线性传输过程采用了亚当斯法求解光线方程从而解决了龙格库塔法等不能用于非线性光传输仿真的问题. 仿真结果显示, 强激光自聚焦在轴上有多个焦点, 且第一个焦点的位置随光功率的增大而更靠近入射位置; 由于追迹的是实际光线, 故可以得到近轴区以外区域自聚焦及成丝(环)的情况, 这对于强激光系统安全是有重要意义的. 利用已有的同样基于光线追迹方法的光学设计、仿真软件, 可以把非线性自聚焦介质和线性介质结合起来, 仿真光在实际强激光系统中的传输. 关键词： 实际光线追迹 非线性自聚焦 光传输仿真     

应用于铯原子喷泉钟的二维磁光阱研制

理论模拟研究了二维磁光阱原子束流量与饱和蒸汽压、冷却光强、激光失谐量的关系, 构建了二维磁光阱(2D-MOT)装置, 实验上实现了大流量的慢速原子束, 其测量值为2.1× 10⁹/s.利用荧光法测量了各实验参数与流量的关系, 测量结果与数值模拟结果符合较好. 关键词： 2D-MOT 流量 慢速原子束 铯原子喷泉钟     

非链式脉冲DF化学激光器反应动力学模型

依据非链式脉冲氟化氘(DF)激光器的反应机理, 采用速率方程理论, 综合考虑了基态DF分子、D₂分子、D原子、F原子对激发态DF分子的消激发作用, 建立了非链式脉冲DF激光器反应动力学模型. 运用Runge-Kutta法对该模型进行数值计算, 得到了增益区内各组分粒子数密度随时间的变化关系. 进而运用该模型研究了工作气体配比和输出镜反射率对DF激光器腔内光子数密度、 单脉冲能量、脉冲宽度和输出功率的影响, 得到了最佳气体配比和最佳输出镜反射率参数. 采用放电引发方式对非链式DF激光器进行了实验研究, 实验测得脉冲波形及单脉冲能量与速率方程理论模型计算结果基本一致. 本文的研究结果可为非链式脉冲DF激光器的优化设计提供理论参考. 关键词： 脉冲DF激光器 动力学模型 速率方程 数值计算     

液滴撞击热壁面流态演变及传热特性研究进展

液滴撞击热壁面因其优异热质传递能力而广泛应用于能源、化工、航空航天等领域,针对液滴撞击热壁面流动传热特性及影响机制的研究对强化喷雾冷却及降膜蒸发器的传热效率至关重要.从实验研究、数值模拟、解析理论三方面,综述了液滴撞击热壁面过程的流态演变及传热特性研究进展,对比分析了典型研究方法的研究结果及特点.发现TIR(全内反射成...     

Fabrication of quantum dots-encoded microbeads with a simple capillary fluidic device and their application for biomolecule detection

Monodispersed quantum dots (QDs)-encoded polymer microbeads were generated using a simple capillary fluidic device (CFD). The polymer and QDs solution was emulsified into monodispersed microdroplets by the CFD and obtained droplets were solidified via solvent evaporation. Polymer microbeads can be fabricated in a range of different sizes through changing the flow rates of the two immiscible phases, and have a highly narrow size distribution and uniform shape. QDs-encoding capacity of the microbeads was investigated through adjusting the concentrations and ratios of QDs in the polymer solution. Mono-color encoded microbeads with five intensities and a dual-color QDs-encoded 5×5 microbeads array were obtained, and the spectral profiles of the microbeads were examined by a fluorescent microscope coupled with a spectral imaging system. QDs-tagged microbeads prepared with this method were more stable than the porous beads swollen with QDs in the buffer with various pH and crosslinking chemicals. Finally, the application of such microbeads for biomolecule detection was demonstrated by conjugation of rabbit IgG molecules on the surface of the microbeads via carboxyl groups, which were then detected by fluorophores-labeled goat-anti-rabbit IgG antibodies.     

Metal- and ligand-free Ullmann-type C-O and C-N coupling reactions promoted by potassium tert-butoxide

A simple, metal- and ligand-free procedure for the Ullmann-type C-O coupling reactions has been achieved by allowing aryl bromides to react with a variety of phenols in the presence of t-BuOK. Moderate to excellent yields of O-arylation products are obtained under mild conditions in a short time. In addition, two examples of C-N coupling reactions are also reported. A benzyne mechanism is proposed according to the experiment data.     

Three new naphthalenyl glycosides from the root bark of Juglans cathayensis

Phytochemical investigations of the root bark of Juglans cathayensis DODE. led to the isolation of three new naphthalenyl glycosides, Jugnaphthalenoside A-C (1-3). Their structures were elucidated on the basis of extensive analysis of spectroscopic data. The cytotoxicities of the three new compounds were also evaluated.     

Mass Cultivation of Microalgae on Animal Wastewater: a Sequential Two-Stage Cultivation Process for Energy Crop and Omega-3-Rich Animal Feed Production

In this study, 97 microalgal strains purchased from algae bank and 50 microalgal strains isolated from local waters in Minnesota were screened for their adaptability growing on a 20-fold diluted digested swine manure wastewater (DSMW). A pool of candidate strains well adapted to the DSMW was established through a high-throughput screening process. Two top-performing facultative heterotrophic strains with high growth rate (0.536?day^?1 for UMN 271 and 0.433?day^?1 for UMN 231) and one strain with high omega-3 unsaturated fatty acid (EPA, 3.75?% of total fatty acids for UMN 231) were selected. Subsequently, a sequential two-stage mixo-photoautotrophic culture strategy was developed for biofuel and animal feed production as well as simultaneous swine wastewater treatment using above two strains. The maximal biomass concentration and lipid content at the first and second stages reached 2.03?g/L and 23.0?%, and 0.83?g/L and 19.0?% for UMN 271 and UMN 231, respectively. The maximal nutrient removals for total phosphorus and ammonia after second-stage cultivation were 100 and 89.46?%, respectively. The experiments showed that this sequential two-stage cultivation process has great potential for economically viable and environmentally friendly production of both renewable biofuel and high-value animal feed and at the same time for animal wastewater treatment.     

In situ IR study of surface hydroxyl species of dehydrated TiO2: towards understanding pivotal surface processes of TiO2 photocatalytic oxidation of toluene

The surface species on P25-TiO(2) were characterized by FTIR after evacuation at 50-550 °C. The functions of OH groups on P25-TiO(2) catalysts have been tested by the adsorption and photooxidation of toluene in an in situ IR cell. FTIR studies show that the hydroxyl species on P25-TiO(2) are clearly temperature-dependent and P25-TiO(2) has six isolated hydroxyls with bands at 3734, 3715, 3688, 3671, 3658 and 3640 cm(-1). The OH groups on P25 play different roles in the photo-oxidation process: surface hydroxyls with bands at 3688, 3671, 3658 and 3640 cm(-1) act as adsorption sites while surface hydroxyls with bands at 3734 and 3715 cm(-1) act as sources of the ˙OH radical.