硼团簇链状结构及B5异构化反应的理论研究

采用密度泛函方法B3LYP和二阶微扰方法MP2,在6-311G*基组水平上找到一类硼团簇Bn(n=4~10)亚稳定的准一维链状结构,并且计算其相应的能量,根据计算推测了这种结构的生长趋势.为了考察其稳定性,以B5为例研究了一种稳定结构异构化为准一维链状结构硼团簇的气相反应过程.结果表明:该反应过程为单通道放热反应,放出热量为71.12 kJ.mol-1;反应历经1个过渡态,反应能垒为0.5442 eV.     

高温热处理PAN基CF时硼的促进石墨化作用

研究了热处理温度,Ｈ３ＢＯ３溶液质量浓度和ＣＦ在Ｈ３ＢＯ３溶液中的浸泡时间等因素对ＰＡＮ基ＣＦ力学性能和电学性能的影响。并通过考察加和未添加Ｈ２ＢＯ３的ＣＦ分别经高温石墨化热处理后在结构和性能上的差异,对硼在ＰＡＮ基ＣＦ高温热处理时的促进石墨化作用进行了初步探讨。     

锂掺杂对单壁氮化硼纳米管阵列储氢的影响

采用巨正则蒙特卡罗方法,研究了锂掺杂对单壁氮化硼纳米管阵列(SWBNNTA-SingleWalled Boron Nitride Nanotube Array)物理吸附储氢的影响.揭示了锂掺杂是提高SWBNNTA储氢能力的有效手段,并给出了最佳的掺杂方案.计算结果表明,选择最佳的掺杂方案,并合理控制SWBNNTA的结构与尺寸,可使锂掺杂SWBNNTA在常温、中等压强下的物理吸附储氢量达到和超过美国能源部提出的2015年研究目标.     

氮气分压比对硼碳氮薄膜的组分及光学带隙的影响

采用射频磁控溅射方法以不同的氮气分压比(1/10～2/3)制备出一组硼碳氮薄膜.傅里叶变换红外光谱(FTIR)和X射线光电子能谱(XPS)测量发现样品的组成原子之间均实现了原子级化合.XPS测量结果表明,所有样品中的B、N原子比近似为1:1,其化学配比为BCx N(0.16＜x＜1.46).紫外/可见/近红外分光光度计用于测量样品的吸收光谱.由吸收谱线在低能区域(2.0～3.0 eV)的光吸收,利用关系作图法求出光学带隙Eopt范围为0.17～0.83 eV.氮气分压比对薄膜的组分和光学带隙有很大影响,其通过改变薄膜组分而影响光学带隙,并且碳原子数小的样品具有较宽的光学带隙.以氮气分压比为1/3条件下制备的样品中碳原子数最小,它的光学带隙最宽为0.83 eV.     

色谱柱程序升温脱附法分离氢同位素

采用程序升温脱附法在自行研制的大型气相色谱柱上进行了氢同位素的分离,包括氕-氘体系的半饱和实验、全饱和实验和低丰度样品的浓缩实验。实验结果表明该分离方法分离效率高、处理容量大。氘浓度为0.1%的样品混合气经色谱柱分离后得到氘浓度为30%的产品,贫化部分氘浓度小于10-5;氘浓度为10%的样品混合气分离后得到氘浓度大于90%的产品;对氕-氘混合气的处理容量达到70m3/d。     

BNCT物理剂量Monte Carlo程序系统——MCDB及算法

硼中子俘获治疗(BNCT,boron neutron capture therapy)规划软件系统MCDB(Monte Carlo dosimetry inbrain),包括医学前处理、Monte Carlo物理剂量计算和后处理。采用中心点方法确定网格的材料和密度,并自动生成Monte Carlo输入文件。MCDB借鉴并发展了一套网格几何下的快速粒子径迹算法,取得了与MCNP程序一致的剂量计算结果,计算速度较MCNP程序提高2.7~3.5倍。MCDB可进行并行计算,具有线性加速比,能够满足BNCT临床对计算时间和精度的要求。     

Water isotope variations in the snow pack and summer precipitation at July 1 Glacier, Qilian Mountains in northwest China

This paper presents the stable isotope data of the snow pack and summer precipitation collected at the July 1 Glacier, Qilian Mountains in northwest China and analyses their relationships with meteorologi- cal factors. On an event scale, there is no temperature effect on the δ 18O values in the summer pre- cipitation, whereas the amount effect is shown to be clear. By tracing the moisture transport history and comparing the precipitation with its isotopic composition, it is shown that this amount effect not only reflects the change in moisture trajectory, which is related to the monsoon activities, but is also associated with the cooling degree of vapor in the cloud, the evaporation of falling raindrops and the isotopic exchange between the falling drops and the atmospheric vapor. As very little precipitation occurs in winter, the snow pack profile mainly represents the precipitation in the other three seasons. There are low precipitation δ 18O ratios in summer and high ratios in spring and autumn. The Meteoric Water Line (MLW) for the summer precipitation is δ D = 7.6 δ 18O 13.3, which is similar to that at Delingha, located in the south rim of the Qilian Mountains. The MWL for the snow pack is δ D = 10.4 δ 18O 41.4, showing a large slope and intercept. The deuterium excess (d) of the snow pack is positively correlated with δ 18O, indicating that both d and δ 18O decrease from spring to summer and increase from early autumn to early spring. This then results in the high slope and intercept of the MWL. Sea- sonal fluctuations of d in the snow pack indicate the change of moisture source and trajectory. During spring and autumn, the moisture originates from continental recycling or rapid evaporation over rela- tively warm water bodies like Black, Caspian and Aral Seas when the dry westerly air masses pass over them, hence very high d values in precipitation are formed. During summer, the monsoon is responsi- ble for the low d values. This indicates that the monsoon can reach the western part of the Qilian Mountains.     

一种CBN径向珩齿刀的理论廓形及其渐开线拟合研究

提出了用于外啮合齿轮珩齿加工的一种CBN径向珩齿刀,其基体的设计理论及其渐开线拟合是关键技术。通过应用空间啮合原理,推导出了斜齿珩齿刀与直齿齿轮的啮合方程,得到了这种珩齿刀的端面理论廓形,分析表明,此类刀具的端面理论廓形并不是渐开线;对其廓形进行了渐开线拟合,采用最优化方法计算了不同轴交角的渐开线参数,计算表明,把砂轮轴向廓形整修成具有一定压力角的直边,就可以磨出所拟合的全部渐开线刀齿面。加工珩齿刀基体时,根据修正后的压力角调整机床安装角,即可磨出符合要求的珩齿刀的基体。本研究为珩齿加工刀具提供了新的设计制造方法,对实际生产具有指导意义。     

微量硼对高纯铁硫合金沿晶断裂和硫沿晶偏析的影响

利用俄歇能谱微区分析、低温拉伸试验和ＳＥＭ断口观察,研究了微量硼在高纯铁－６×１０－５(质量分数)硫合金中的沿晶偏析及其对硫沿晶偏析和硫偏析引起的低温沿晶断裂的影响·结果表明,硼能强烈地沿铁晶界偏析,显著降低硫的沿晶偏析倾向,抑制低温沿晶断裂·文中还讨论了硼影响的机理·     

气-固相置换法合成B-ZSM-5型分子筛

B-ZSM-5 molecular sieve was prepared with gas-solid replacement reaction. The parent zeolite, silicalite-Ⅰ was treated by BBr_3 vapour at 550℃. XRD, IR, XPS, and ~(29)Si MAS NMR techniques show that boron is introduced into the framework of silicalite-Ⅰzeolite.