ClnAlNHn和HnAlNHn(n=1～3)的振动光谱与化学键性质的研究

用从头计算分子轨道法和密度泛函理论，在ＨＦ／６－３１Ｇ＊和Ｂ３ＬＹＰ／６－３１Ｇ＊水平上对ＣｌｎＡｌＮＨｎ和ＨａＡｌＮＨｎ（ｎ＝１～３）及其碎片分子的几何构型、电子结构、振动光谱和化学热力学性质进行了理论研究。结果表明，优化几何参数与实验值相。ＣｌＡｌＮＨ２和Ｈ２ＡｌＮＨ２分子中，Ａｌ－Ｎ键为由一个σ键和一个π键组成的双重键，旋转势垒分别为３４．１０和５４．３５ＫＪ．ｍｏｌ＾－１，而Ｃｌ３ＡｌＮＨ     

First-principles analysis of phonon thermal transport properties of two-dimensional WS_2/WSe_2 heterostructures

The van der Waals(vdW)heterostructures of bilayer transition metal dichalcogenide obtained by vertically stacking have drawn increasing attention for their enormous potential applications in semiconductors and insulators.Here,by using the first-principles calculations and the phonon Boltzmann transport equation(BTE),we studied the phonon transport properties of WS2/WSe2 bilayer heterostructures(WS2/WSe2-BHs).The lattice thermal conductivity of the ideal WS2/WSe2-BHs crystals at room temperature(RT)was 62.98 W/mK,which was clearly lower than the average lattice thermal conductivity of WS2 and WSe2 single layers.Another interesting finding is that the optical branches below 4.73 THz and acoustic branches have powerful coupling,mainly dominating the lattice thermal conductivity.Further,we also noticed that the phonon mean free path(MFP)of the WS2/WSe2-BHs(233 nm)was remarkably attenuated by the free-standing monolayer WS2(526 nm)and WSe2(1720 nm),leading to a small significant size effect of the WS2/WSe2-BHs.Our results systematically demonstrate the low optical and acoustic phonon modes-dominated phonon thermal transport in heterostructures and give a few important guidelines for the synthesis of van der Waals heterostructures with excellent phonon transport properties.     

Oxygen vacancy control of electrical,optical, and magnetic properties of Fe0.05Ti0.95O2 epitaxial films

High-quality Fe-doped TiO₂ films are epitaxially grown on MgF₂ substrates by pulsed laser deposition. The x-ray diffraction and Raman spectra prove that they are of pure rutile phase. High-resolution transmission electron microscopy (TEM) further demonstrates that the epitaxial relationship between rutile-phased TiO₂ and MgF₂ substrates is 110 TiO₂₂. The room temperature ferromagnetism is detected by alternative gradient magnetometer. By increasing the ambient oxygen pressure, magnetization shows that it decreases monotonically while absorption edge shows a red shift. The transport property measurement demonstrates a strong correlation between magnetization and carrier concentration. The influence of ambient oxygen pressure on magnetization can be well explained by a modified bound magnetization polarization model.     

受外压厚壁圓管压溃过程的有限元分析

用有限元数值方法研究受外压厚壁圆管的非轴对称分支现象,假定圆管变形满足平面应变,稳定变形一直持续到外压达最大值,其后发生压溃过程.随着压力减少,数值计算中可能出现两种平衡路径,即全面弹性卸载和继续非轴对称变形.为避免前者,采用了降阶法.     

水滑石负载钯催化剂上的醇无氧脱氢反应

 研究了多种载体负载 Pd 催化剂上苯甲醇无氧脱氢反应. 结果发现, 以兼具较强酸性和碱性的水滑石 (HT) 为载体时, Pd 催化剂具有优异的苯甲醇转化活性和苯甲醛选择性, 当 Pd 含量为 0.32%~0.55% 时催化性能最佳. Pd/HT 催化剂可重复使用, 且对于含推电子取代基的芳香醇、2-噻吩甲醇、α,β-不饱和醇与环状脂肪醇等的直接脱氢反应均具有较好催化性能. HT 表面的 Pd(II) 物种反应后转变为平均粒径为 2.0~2.5 nm 的 Pd 纳米粒子或纳米簇. 具有较高分散度的 Pd(II) 物种易转变为较小的 Pd 纳米粒子, 从而具有较佳的催化性能. 本文推测, 催化剂表面的碱性位可促进苯甲醇 O–H 键的活化, 形成 Pd-苯甲氧基中间体, 该中间体进一步脱氢生成苯甲醛和 Pd-H 物种; 而催化剂表面的质子酸位可与 Pd-H 作用, 促进 H2 的脱除.     

A Two-Photon Femtosecond Laser System for Three-Dimensional Microfabrication and Data Storage

Utilizing the well-focused femtosecond laser with extreme high pulse intensity, we built a two-photon micro-fabrication and data storage system, which was introduced through several functional parts. Based on this homemade system, several three-dimensional microstructures were fabricated by two-photon polymerization, and three-dimensional data storage of six-layers was achieved by two-photon excitation with a photochromic material.     

含Eu3+离子的Na2O-K2 O-SiO2-Al2O3系统玻璃的制备及其变温发射光谱与结构特性

通过高温熔融法制备了含Eu^3 离子的Na2O-K2O-SiO2-Al2O3系统玻璃。在488nm波长光的激发下，系统地研究了上述玻璃从77K到700K温度范围的变温发光特征。发现总的荧光强度首先随温度的升高而大幅度升高，然后随温度的升高而减少，用声子辅助吸收与热激活过程及温度淬灭效应定性地解释了上述强度的变化，同时测量与分析了Eu^3 离子的晶格场参量。结果表明，Eu^3 离子与氧离子的距离随着温度升高而变短，而Eu^3 离子的配位数不随温度而变化。     

基于LSTM的激光混沌同步通信

针对激光混沌保密通信系统中混沌信号接收双方硬件参数难以完全匹配的问题,用长短期记忆神经网络对发射端产生的大量混沌加密信号和部分载波信号进行充分训练,最终得到一个与发射端激光器系统高度相似的神经网络模型,并用此非线性模型代替接收端进行解密,实现了2 Gbit/s的混沌同步通信。该方法明显降低了混沌同步的复杂性。探讨了不同节点数量、耦合系数以及信噪比对于同步通信的影响,结果表明同步系数可以高达0.999 966,均方根误差达到10^-3量级,误码率低至10^-10量级。最后通过图像传输系统验证了方案的可行性。     

两相流PIV粒子图像处理方法的研究

本文在单相PIV技术的基础上研究了两相流动PIV图像处理方法，采用摸板匹配法和灰度加权标定法对两相粒子进行了识别、区分和标定，采用灰度互相关法对区分后的单相粒子图像进行了处理，应用基于以上方法编制的Windows应用软件，首先对由美国Minnesota大学复杂流动实验室提供的两相流动粒子图片进行了处理，通过对比分析可见，应用本文所采用的方法能对两相粒子进行有效的识别和区分，然后以搅拌槽内液固两相流场为例对此方法进行了应用。     

纪念牛顿《原理》出版三百周年暨学术讨论会在京召开

牛顿不仅是一位伟大的物理学家、数学家,而且在力学、光学、化学、天文学、技术、经济和哲学等十多个领域均有建树。他不愧为十七世纪最伟大的科学家和哲学家,是世界科学史上的一位巨人。牛顿的《自然哲