锂金属负极亲锂骨架的研究进展

随着电动汽车和便携式电子产品的快速发展, 人们对于高比能二次电池的需求越来越迫切. 锂金属以其极高的理论比容量和极低的电极电势被视为下一代高比能电池理想负极材料之一. 但是, 锂枝晶的生长及体积膨胀等问题限制了金属锂负极的实际应用. 在金属锂负极中引入三维骨架可以有效抑制锂枝晶生长, 缓解体积膨胀. 其中亲锂骨架可以降低锂的形核能垒, 诱导锂的均匀成核, 更加有效地调控锂沉积行为. 本文结合国内外的研究进展总结了锂金属负极中亲锂骨架的研究成果. 根据亲锂材料的不同对亲锂骨架进行了分类, 总结了各类亲锂骨架在调控锂沉积行为和提高电池性能方面取得的成果, 并对其今后的研究和发展进行了展望.     

Soluble Congeners of Prior Insoluble Shape-Persistent Imine Cages

One of the most applied reaction types to synthesize shape-persistent organic cage compounds is the imine condensation reaction and it is assumed that the formed cages are thermodynamically controlled products due to the reversibility of the imine condensation. However, most of the synthesized imine cages reported are formed as precipitate from the reaction mixture and therefore rather may be kinetically controlled products. There are even examples in literature, where resulting cages are not soluble at all in common organic solvents to characterize or study their formation by NMR spectroscopy in solution. Here, a triptycene triamine containing three solubilizing n-hexyloxy chains has been used to synthesize soluble congeners of prior insoluble cages. This allowed us to study the formation as well as the reversibility of cage formation in solution by investigating exchange of building blocks between the cages and deuterated derivatives thereof.     

Inherent Ethyl Acetate Selectivity in a Trianglimine Molecular Solid

Ethyl acetate is an important chemical raw material and solvent. It is also a key volatile organic compound in the brewing industry and a marker for lung cancer. Materials that are highly selective toward ethyl acetate are needed for its separation and detection. Here, we report a trianglimine macrocycle ( TAMC ) that selectively adsorbs ethyl acetate by forming a solvate. Crystal structure prediction showed this to be the lowest energy solvate structure available. This solvate leaves a metastable, “templated” cavity after solvent removal. Adsorption and breakthrough experiments confirmed that TAMC has adequate adsorption kinetics to separate ethyl acetate from azeotropic mixtures with ethanol, which is a challenging and energy-intensive industrial separation.     

Towards a microchannel‐based X‐ray detector with two‐dimensional spatial and time resolution and high dynamic range

X‐ray detectors that combine two‐dimensional spatial resolution with a high time resolution are needed in numerous applications of synchrotron radiation. Most detectors with this combination of capabilities are based on semiconductor technology and are therefore limited in size. Furthermore, the time resolution is often realised through rapid time‐gating of the acquisition, followed by a slower readout. Here, a detector technology is realised based on relatively inexpensive microchannel plates that uses GHz waveform sampling for a millimeter‐scale spatial resolution and better than 100 ps time resolution. The technology is capable of continuous streaming of time‐ and location‐tagged events at rates greater than 10⁷ events per cm². Time‐gating can be used for improved dynamic range.     

半实物仿真中试验总控软件的设计与实现

试验总控软件是应用于半实物仿真中对参试系统进行管理和控制的一种软件,它可以对半实物仿真中的参试系统进行配置,实现对整个试验仿真的管理和监控。解析各参试系统的数据交互协议是试验总控软件对参试系统进行监控和管理的关键功能。通常试验总控软件解析功能代码完全按照各参试系统数据交互协议开发,这样一旦数据交互协议发生更改,解析功能代码需要根据新协议重新开发导致软件重复开发,影响软件开发效率和通用性。为了解决这个问题,文中提出一种试验总控软件设计框架并采用动态解析数据帧技术将解析代码与数据交互协议隔离,不仅提高软件通用性,同时缩短半实物仿真开发周期,减少人力财力开支。     

基于状态指标的更新决策方法研究

针对设备在实际运行和执行任务时经常涉及到维修、更新报废等管理活动缺乏定量模型支撑的问题,提出了利用典型部件的预测寿命和非典型部件的历史寿命对设备系统级的健康状态进行综合评估的方法,建立了一种以状态指标为决策序列的动态规划更新决策方法。该方法能综合考虑维修费用和更新费用,确定最优更新决策,降低保障费用,有效的提高了设备的经济效益。最后经过案例分析证明了该方法的有效性,对于提高设备的保障能力和经济效益提供了理论支撑和方法指导。     

硅晶体表面石墨烯褶皱形貌的分子动力学模拟研究

本文利用分子动力学的方法和模拟退火技术从原子尺度分析研究了Si (100), Si (111)和Si (211)表面单原子层石墨烯的褶皱形貌及其演化特点. 研究表明, 分别置于Si晶体的三种不同原子表面的石墨烯都展现出原子尺度的褶皱形貌. 石墨烯与Si晶体表面原子的晶格失配是引起石墨烯褶皱的主要原因. 研究发现, Si晶体表面石墨烯的褶皱形貌强烈的依赖于退火温度. 石墨烯的褶皱形貌还将直接影响其在Si晶体表面的吸附稳定性. 这些研究结果有助于人们认识基于Si晶体衬底的石墨烯的结构形貌及其稳定性, 为石墨烯的进一步应用提供理论参考.     

编码器动态检测系统高实时性高精度角度基准设计

在编码器动态特性检测中,角度基准的快速反应和精度直接影响着动态特性检测装置的准确性。为实现角度基准的快速响应,提高基准编码器的测角精度,本文设计了高精度快速细分角度基准编码器。首先,通过对目前角度基准不足对编码器动态特性检测影响的分析,得出动态检测精度主要受基准编码器的数据处理延时影响。其次,通过对基准编码器结构、细分电路、处理电路等的设计,完成了23位高实时性角度基准编码器的制作。最后,为提高检测精度,利用RBF神经网络对角度基准进行误差补偿。所设计的角度基准编码器分辨率达到0.15",并且可以在10 r/s速度时,保证逐分辨率输出。经过测量,补偿前基准编码器的精度为1.30",补偿后的基准编码器误差峰峰值不超过2.5",精度优于0.6"。高精度、高实时性角度基准编码器的研制,提高了编码器动态特性检测系统的检测精度,为研究编码器动态特性提供了基础。     

First-principles calculation of structural stability,lattice dynamic and thermodynamic properties of BeX (X = S,Se and Te) compounds under high pressure

The phase transitions, lattice dynamical and thermodynamic properties of BeS, BsSe and BeTe at high pressure have been investigated with the density functional theory. The calculated equilibrium structural parameters agree well with the available experimental and theoretical values. The phase transition pressures from the zinc-blende (ZB) to the nickel arsenide (NiAs) phase of these compounds are determined. The calculated phonon dispersion curves of these compounds in ZB phase at zero pressure do not show any anomaly or instability. Dynamically, the ZB phase of BeS, BeSe and BeTe is found to be stable near transition pressures P_T. Within the quasiharmonic approximation, the thermodynamic properties including the thermal expansion coefficient, heat capacity at constant volume, heat capacity at constant pressure and entropy are predicted.     

Effect of twin boundary on nanoimprint process of bicrystal Al thin film studied by molecular dynamics simulation

The effects of a twin boundary(TB) on the mechanical properties of two types of bicrystal Al thin films during the nanoimprint process are investigated by using molecular dynamics simulations.The results indicate that for the TB direction parallel to the imprinting direction,the yield stress reaches the maximum for the initial dislocation nucleation when the mould directly imprints to the TB,and the yield stress first decreases with the increase of the marker interval and then increases.However,for the TB direction perpendicular to the imprinting direction,the effect of the TB location to the imprinting forces is very small,and the yield stress is greater than that with the TB direction parallel to the imprinting direction.The results also demonstrate that the direction of the slip dislocations and the deformation of the thin film caused by spring-back are different due to various positions and directions of the TB.