Ab-initio molecular dynamics simulation on nano-system under external pressure

A new constant-pressure molecular dynamics (MD) method is developed to simulate the dynamic behavior and structure transition of finite system under external pressure. In this method, no artificial parameter is introduced and the computation overheads are very small. As an application, a hard-soft transition of single wall carbon nanotube (SWCNT) under external pressure is found, which is in agreement with the experiments.

     

Transition‐metal‐catalyzed reactions of 5‐methylene‐2‐oxazolidinone and 5‐methylene‐1,3‐thiazolidine‐2‐thione with isocyanates

5‐Methylene‐2‐oxazolidinone (1) and 5‐methylene‐1,3‐thiazolidine‐2‐thione (4) react with various isocyanates to give the corresponding urethanes 3 and 5 in high yields in the presence of palladium(0) or palladium(II) catalyst under mild reaction conditions. A mechanism is proposed. Copyright © 2003 John Wiley & Sons, Ltd.     

Investigation of the Li1+xV3O8 electrode–organic electrolyte interface by scanning photoelectron microscopy

To investigate the formation of a solid electrolyte interface (SEI) on the Li_1+xV₃O₈ electrode surface in the thermodynamic stability range of the organic electrolyte, we applied scanning photoelectron microscopy (SPEM) to a pristine electrode and to an electrode after ten cycles. The F K-edge absorption spectrum of the cycled electrode showed that LiF forms on the electrode surface during the lithium insertion–extraction process in the Li_1+xV₃O₈/Li cell. The photoelectron spectrum for the cycled electrode showed intense spectral features corresponding to Li 1s, F 2s, F 2p, and P 2p electron signals, whereas these spectral features were of negligible intensity for the pristine electrode. The above results give strong support for the formation of an SEI that consists of LiF and compounds containing phosphorus during operation of the battery. The SPEM images also revealed that the fluorine distribution on the surface of the cycled electrode was inhomogeneous.     

A new regioselective synthesis and bioactivity of 1H‐pyrazolo[3,4‐d]pyrimidin‐4(5H)‐one derivatives

A series of new 1H‐pyrazolo[3,4‐d]pyrimidin‐4(5H)‐one Derivatives 5 has been designed and regio‐selectively synthesized via a tandem aza‐Wittig reaction. The structures of all compounds prepared have been confirmed by ¹H NMR, IR, EI‐MS spectroscopy and elemental analyses. The results of preliminary bioassay indicate that most compounds 5 possess an inhibition effect against Botrytis cinereapers and Pyricularia oryzae at the concentration of 50 mg/L.     

Release Behaviour of Shock Loaded LY12 Aluminium Alloy

By making use of a light gas gun, a specially designed target is impacted by the LY12 flyer, and the pressure is taken in the range of 0.6-3 GPa. Based on the stress profiles measured in the buffer materials by manganese gauges, the Hugoniot curve and release curves of LY12 aluminium alloy are obtained. Meanwhile, the release curves from different initial shocked states are described in both the pressure-particle velocity plane and the pressure-specific volume plane.     

基于ASK无线数传模块的新型安防系统

将无线数传模块和具有低噪声的策控制电路集成设计为一体，构成检测信号和开关量控制信号无线传输的功能模块，并将该模块嵌入到探头和控制器内部，建立无线通讯子网，应用于智能能楼宇安防系统。很好的解决了无线信息冲突问题。经过试运行，系统工作稳定，无线探头报警可靠性达到了使用需求。     

纳米Fe粉的制备研究

总结了纳米Fe粉的制备方法,重点介绍了一种新的制备方法——封闭循环氢还原法。该方法以FeSO·47H2O和NaOH为原料,采用沉淀方法制备粒径为30～70nm的Fe2O3粉末,其反应条件为:反应温度50℃,反应终点pH值大于12,陈化时间1h。用封闭循环氢还原法,在400℃下还原Fe2O3得到了Fe粉。其粒径在20～50nm之间,含量为99.16%。     

一种增强型冲突分解算法

冲突分解算法是一种能有效改善无线信道多址接入协议的方式。本文对传统的冲突分解算法——树形冲突分解算法和先到先服务冲突分解算法进行了深入研究和仿真，探讨了这两种算法的优点和不足之处，提出了一种增强型的冲突分解算法（Enhanced Splitting Algorithm，ESA）。该算法继承了树形冲突分解算法和先到先服务算法的优点，不仅考虑了碰撞分组产生的时间，还考虑了分组的产生间隔，从而有效地提高了冲突分解算法的性能。仿真结果显示ESA算法是一种可行的算法。     

AT91SAM7S64芯片I2C(TWI)接口应用开发

较为详细地介绍AT91SAM7S64芯片的I2C接口控制器中外围数据控制器(PDC)的使用方式,并将其与AT24C04之间的通信作为实例给出完整的应用开发流程和软硬件详细描述。该方法的可行性已经为工程实践和实际产品所证实。该操作也可推广到其他AT91SAM7S系列ARM处理器与其他I2C接口器件间的通信。并对其他拥有外围数据控制器的接口开发有一定的借鉴意义。     

Electrochemical behavior of Li intercalation processes into a Li[NixLi(1/3−2x/3)Mn(2/3−x/3)]O2 cathode

Li[Ni_xLi_(1/3−2x/3)Mn_(2/3−x/3)]O₂ (X=0.17, 0.25, 0.33, 0.5) compounds are prepared by a simple combustion method. The Rietvelt analysis shows that these compounds could be classified as having the α-NaFeO₂ structure. The initial charge-discharge and irreversible capacity increases with the decrease of x in Li[Ni_xLi_(1/3−2x/3)Mn_(2/3−x/3)]O₂. Indeed, Li[Ni_0.50Mn_0.50]O₂ compound shows relatively low initial discharge capacity of 200 mAh/g and large capacity loss during cycling, with Li[Ni_0.17Li_0.22Mn_0.61]O₂ and Li[Ni_0.25Li_0.17Mn₀.₅₈]O₂ compounds exhibit high initial discharge capacity over 245 mAh/g and stable cycle performance in the voltage range of 4.8 -2.0 V. On the other hand, XANES analysis shows that the oxidation state of Ni ion reversibly changes between Ni²⁺ and about Ni³⁺, while the oxidation state of Mn ion sustains Mn⁴⁺ during charge-discharge process. This result does not agree with the previously reported ‘electrochemistry model’ of Li[Ni_xLi_(1/3−2x/3)Mn_(2/3−x/3)]O₂, in which Ni ion changes between Ni²⁺ and NI⁴⁺. Based on these results, we modified oxidation-state change of Mn and Ni ion during charge-discharge process.