BrONO2与Cl(2P3/2)的反应机理

采用密度泛函理论(DFT)B3LYP方法,在6-31G*基组下,研究了Cl(2P3/2)+BrONO2→BrCl+NO3和Cl(2P3/2)+BrONO2→Br+ClONO2的反应机理.计算得到各可能反应途径的过渡态,并通过内禀反应坐标(IRC)分析加以证实.反应Cl(2P3/2)+BrONO2→BrCl+NO3有两种可能的反应途径,其活化能垒相差比较大.途径I和途径II的活化能垒分别为89.5 kJ*mol-1和61.2 kJ*mol-1,该反应为放热反应,放出的热量为73.4 kJ*mol-1.反应Cl(2P3/2)+BrONO2→Br+ClONO2的活化能垒为47.8 kJ*mol-1,该反应为吸热反应,吸收的热量为6.3 kJ*mol-1,这与大部分实验者的推论相一致.反应Cl(2P3/2)+BrONO2→Br+ClONO2的活化能垒比较低,为47.8 kJ*mol-1,认定反应容易进行.反应Cl(2P3/2)+BrONO2→BrCl+NO3途径II的活化能垒低,主要按途径II的反应途径进行.     

Phase transition , structure and shape memory effect of Ni47Ti43Hf10 alloy

A Ni₄₇Ti₄₃Hf₁₀ high temperature shape memory alloy is fabricated. The martensitic transformation temperature (TT) is obtained by differential scanning calorimetry and four-probe electrical resistivity measurements. The effect of thermal cycling is investigated and it is found that the TT tends to be stable quickly, which is of benefit to practical applications. The martensite structure is determined to be B19' monoclinic by X-ray diffraction and transmission electron microscopy. One-way and two-way (which is seldom reported before) shape memory properties are studied by tensile and bending tests. The cycling number of two-way shape memory effect is tested for more than 20000 times.     

Dynamic behavior of the He Ⅱ -He I phase transition under gravity

The phase transition of superfluid helium (He Ⅱ ) to normal fluid helium (He I ) is studied in this note. The He Ⅱ-He I interface is found to move upwards under finite heat current. The temperature tracks are measured by four high resolution temperature sensors (HRTs). And the shifting of the λ point temperature (phase transition temperature)along the cell is studied experimentally and theoretically.Under gravity, the shifting of the λ point temperature increases with the pressure. The experimental results agree well with the theoretical ones.``     

Abnormal overpressure distribution and natural gas accumulation in foreland basins,Western China

Shizitan in Jixian County, Shanxi Province, is a site of transitional period from Paleolithic to Neolithic. The dating and the sporopollen analysis show that the middle reaches of the Yellow River where the site is located had been maintaining a steppe environment during 35.1-9.4 kaBP, in which, 35.1-17 kaBP belonged to the last glacial. With cold and dry climate, this period featured a desert steppe environment. In the late of this period, the area had a cold and half-humid steppe environment. The 17.0-11.9 kaBP belonged to the early- and mid-period of the last deglaciation. Mild and half-arid steppe alternates with mild and half-arid steppe, with a small amount of deciduous broadleaf species. During the period of 11.9-10.5 kaBP, cold and dry glacial climate appeared once more, featuring a desert steppe environment. During 10.5-9.4 kaBP, it is mild and half-arid, and later transited toward warm and half-humid. The early phase of this period featured a steppe environment and the later transited into a steppe environment with fairly more deciduous broadleaf species. Microlith, a mark of a transitional period from Paleolithic to Neolithic, was distributed mainly in 17.0-11.9 kaBP. The relatively warm, half-arid and fluctuating steppe environment in the early and medium period of the last deglaciation made a contribution to the appearance and development of Microlithic culture.     

一种多级安全系统模型的隐通道流量分析

利用Markov状态机形式化地描述了一种多级的，基于模式转换的安全系统模型，该模型利用系统可分分性构筑，将一个多级的安全系统划分成多个运行模式，利用该模式可提高所设计系统的灵活性，但该模型存在隐通道问题，利用香农信息论和广义图灵测试模型证明该模型中隐通道流量存在上限并给出定量分析，从而为达到可控的系统安全性和灵活性平衡提供了理论基础，采用该系统模型和隐通道流量分析，通过限制模式转换频率和限制参与转换的资源数目等方法可控制隐通道隐患。     

乙烯齐聚制线性α-烯烃的技术进展

对乙烯齐聚制线性 α-烯烃的工业化生产技术的进展进行了详细的论述 .工艺比较成熟的是Gulf,Ethyl和 SHOP等方法 ,这些过程均系在高压的苛刻条件下利用不同催化剂进行均相齐聚反应 ,设备操作难度较大 .近年来出现了利用各种新型催化剂在较缓和的中压条件下进行齐聚反应的研究趋向 .着重对乙烯齐聚的均相和多相催化剂近年来的研究进展及发展趋势作了论述 ,并特别指出择形分子筛将是很有发展前景的多相乙烯齐聚催化剂     

基于分子轨道隐式溶剂H2O下苏氨酸的电荷转移

基于分子轨道（MO）和自然跃迁轨道（NTO）成分计算分子片段间的电荷转移. 先用密度泛函理论(DFT)中的CAM-B3LYP方法, 在6-31G(d)基组水平上优化隐式溶剂H₂O下苏氨酸（Thr）分子的几何构型，  再在相同理论方法下进行含时密度泛函理论(TDDFT)的电子激发计算, 给出隐式溶剂H₂O下Thr分子体系电子激发过程中片段间电荷转移特征的对比结果. 结果表明： 在S1~S5激发态中, 仅S2中有一对MO32→MO33跃迁轨道占绝对优势, 可通过分析该轨道的成分讨论电荷转移； 其他激发态可通过NTO分析方法讨论电荷转移； S0向激发态S1,S3和S4电荷转移的主要贡献为NTO32→NTO33轨道, 与Hirshfeld和Becke方法的定性结果一致, 定量结果略有差别.     

限域BN纳米管中苯丙氨酸分子的手性转变机理

基于密度泛函理论中的B3LYP方法, 在6-31+G(d,p)基组水平上理论研究限域BN纳米管中苯丙氨酸（Phe）分子手性对映体的转变过程. 通过寻找反应过程中各过渡态和中间体的极值点基本结构, 绘制BN纳米管限域条件下Phe分子手性转变路径上各反应势能面. 结果表明： 在BN纳米管限域条件下, S-Phe@BNNT分子手性1C原子上的12H原子以羧基上的9O原子为桥梁, 转移至手性1C原子的另一侧, 实现了从S-Phe@BNNT到R-Phe@BNNT[KG*8]分子手性对映体的转变.     

IPV4向IPV6迁移技术研究

该文简述了从IPV4向IPV6迁移的目标和简化迁移的机制，介绍了双栈和隧道技术及其工作原理，根据实验，分析了处于IPV4中的弧立IPV4／IPV6主机与其它IPV6主机通信的信息包传送方式和所需信息。     

论微重力弹-环状流转换的空隙率匹配模型

对基于微重力条件下,气／液两相弹状流滑移流率关系和光滑环状流动量平衡关系的弹-环状流转换空隙率匹配模型的解的特征,进行了深入分析．发现该模型具有双解、单解和无解三种情况．由此阐明了该模型难以正确预测微重力条件下气／液两相弹-环．状流转换条件的原因在于光滑环状流动量平衡关系的非客观性．