Theoretical Study on a 42 T Model of Beta Zeolite by Density Functional Theory Simulation

Density functional theory was applied to study the structure of Beta zeolite. A model cluster containing 41Si atoms, 1 Al atom, 70 O atoms and 29 H atoms was constructed. The model structures were optimized using the Becke＇s three-parameter hybrid method with the Lee-Yang-Parr correlation functional （B3LYP） and the 6-31G basis set applying the Gaussian03 program package. The NMR parameters were calculated to validate the rationality of the model. It was found that in the optimization models, all O-H bond lengths were in range of 0.984-0.985A^°, among which the model with O-H bond length of 0.98478A^° was more stable than the others. The ^1H and ^27Al chemical shifts of the most stable model were 4.03434 and 55.74 ppm, which were pretty consistent with Larry＇ s experimental data of 4.1 and 54 ppm. The relationship between other structure parameters and total relative electric energy has also been found. All the results exhibit that the 42 T （the total number of Si and Al atoms is 42） model has common properties of the standard of zeolite Beta.     

Theoretical Study on the Structural and Electronic Properties of Thiocarbamide Hydrochloride

In the present paper, the electronic band structure, density of states （DOS）, and projected density of states （PDOS） analysis of thiocarbamide hydrochloride are reported. Calculations of the electronic properties have been carried out on the basis of fully self-consistent pseudopotential method using DFT. The results show that near the Fermi level, more prominent densities of states are seen between -8 eV and -6 eV in the valence band mainly due to the Cl-3p, N-2p and S-3p orbitals.     

聚吡咯并[3,4-c]吡咯的电子结构及导电性研究

采用密度泛函(DFT)方法在6-31g(d)水平下研究了聚吡咯和聚吡咯并[3,4-c]吡咯, 以及它们的单体和低聚物的电子结构. 对中心键的键长、电荷密度以及Weberg键级的研究表明, 随着主链聚合度的增加, 其共轭性增强. 对聚合物还进行了能带结构和态密度分析. 结果发现, 在3位聚合的并环化合物具有最优的导电性能, 其能隙仅有0.25 eV, 可以作为潜在的导电聚合物材料.     

多溴吩噻嗪系列化合物的稳定性和热力学性质的密度泛函理论研究

用Gaussian 03程序, 在B3LYP/6-31G*水平上全优化计算了吩噻嗪和135个多溴吩噻嗪系列化合物(PBPTHs)在298.15 K和101.3 kPa状态时的热力学参数. 设计等键反应, 计算了PBPTHs系列化合物的标准生成热( )和标准生成自由能( ). 同时研究了这些参数与溴原子的取代位置及取代数目(NPBS)之间的关系. 结果表明: 多溴吩噻嗪的热能校正值(Eth)、恒容热容( )、标准熵( )、标准焓( )以及标准自由能( )与NPBS之间有很强的相关性(r2≥0.998). 在相关方程中, 溴原子的取代个数对多溴代吩噻嗪热力学数值的大小有很大影响. 根据 的相对大小, 从理论上求得异构体的相对稳定性顺序.     

双β-二酮配体配位性的理论研究

基于自洽反应场(SCRF)中的极化连续介质模型(PCM), 采用密度泛函理论B3LYP/6-31G**计算了以二硫醚和芳环为桥基的两类双β-二酮配体的空间构型和电子结构, 结合其配合物晶体结构数据, 研究配体分子电子结构与配位性的关联性. 结果表明, 配体分子的几何构型、前线轨道、偶极矩和电荷布居, 与配合物构型、活性配位原子和配位形式(单核或多核、分子内或分子间)之间的关联性与一致性十分有意义. 配体的理论计算研究可以在一定层次上为配合物几何结构特征和配位特性提供合理的分析与预测.     

High packing density laser diode stack arrays using Al-free active region laser bars with a broad waveguide and discrete copper microchannel-cooled heatsinks

A high packing density laser diode stack array is developed utilizing Al-free active region laser bars with a broad waveguide and discrete copper microchannel-cooled heatsinks. The microchannel cooling technology leads to a 10-bar laser diode stack array having the thermal resistance of 0.199 ℃/W, and enables the device to be operated under continuous-wave （CW） condition at an output power of 1200 W. The thickness of the discrete copper heatsink is only 1.5 mm, which results in a high packing density and a small bar pitch of 1.8 mm.     

近场照度均匀的LED阵列设计

通过分析多颗LED组成的各种阵列在近场平面上的照度分布,来设计可实现近场照度均匀的LED排列方式和距离。基于LED的光强分布,构建单颗LED的光强分布模型（并非朗伯分布）,给出了方程和等式用于计算不同排列方式下的LED分布距离和封装密度,以实现近场平面上的照度均匀。     

高温烧蚀初始印记及其发展的研究

直接驱动惯性约束聚变（ICF）中,高温烧蚀初始印记（Imprint）产生的密度调制经过瑞和泰勒（RT）不稳定性发展得到放大,会破坏对称压缩,降低聚变增益,甚至导致点火失败。为此,从实验上研究了调制深度约为1／5的正弦调制激光作用厚CH靶（驱动激光结束时刻,靶背未开始移动）时的Imprint及其发展情况,并进行了初步的模拟计算分析。     

连续体结构拓扑优化的一种改进变密度法及其应用

针对连续体结构拓扑优化设计变密度方法SIMP和RAMP,因惩罚函数选取的不合理而导致拓扑结构形式不甚合理的问题,本文提出了一种新的惩罚函数,并基于此函数导出了相应的迭代设计公式,几个典型考题的数值结果,说明了方法的可行性和有效性.