氢催化的二硝酰胺铵热分解的从头算分子动力学研究

Thermal decomposition of a famous high oxidizer ammonium dinitramide (ADN) under high temperatures (2000 and 3000 K) was studied by using the ab initio molecular dynamics method.Two different temperature-dependent initial decomposition mechanisms were observed in the unimolecular decomposition of ADN,which were the intramolecular hydrogen transfer and N-NO₂ cleavage in N (NO₂)^-.They were competitive at 2000 K,whereas the former one was predominant at 3000 K.As for the multimolecular decomposition of ADN,four different initial decomposition reactions that were also temperature-dependent were observed.Apart from the aforementioned mechanisms,another two new reactions were the intermolecular hydrogen transfer and direct N-H cleavage in NH₄⁺.At the temperature of 2000 K,the N-NO₂ cleavage competed with the rest three hydrogen-related decomposition reactions,while the direct N-H cleavage in NH₄⁺ was predominant at 3000 K.After the initial decomposition,it was found that the temperature increase could facilitate the decomposition of ADN,and would not change the key decomposition events.ADN decomposed into small molecules by hydrogen-promoted simple,fast and direct chemical bonds cleavage without forming any large intermediates that may impede the decomposition.The main decomposition products at 2000 and 3000 K were the same,which were NH₃,NO₂,NO,N₂O,N₂,H₂O,and HNO₂.     

The subwavelength tuned magneto-optical Kerr effect in L1_0-FePt films with perpendicular magnetic anisotropy

For L10-FePt films with strong perpendicular anisotropy covered by arrays of hexagonal close-packed polystyrene spheres(PSSs),fine structures are observed in magneto-optical Kerr rotation spectra in the visible spectral range.The reflection minima are found to be located at the same wavelengths as the Kerr rotation peaks.The Kerr rotation enhancement is attributed to the excitation of both the surface plasmon polariton in the dielectric PSS/metal interface and the guide waves(guide mode)in the PSS array.The two-dimensional PSSs/SiO2/FePt system exhibiting a tunable magneto-optical Kerr effect and a high perpendicular magnetic anisotropy will be helpful for designing and fabricating magneto-optics devices.     

一种紧凑结构型干涉仪的设计

设计了一种基于立体角镜与固定平面镜组合的紧凑结构型干涉仪系统,分析其光学系统,得到各器件的影响与设计指标。对动镜驱动系统进行设计与分析,并通过PID算法进行调速,确保动镜运动的准直、匀速与平稳。实验表明仪器的波数精度、分辨率、信噪比等关键指标能够满足实际应用的需要。     

ITER纵场磁体支撑屈曲分析与半原型测试件初步设计

针对新设计的ITER纵场重力支撑结构特点,用ANSYS有限元软件对它建立了有限元模型。采用Block Lanczos方法求出了ITER重力支撑的屈曲特征值。分析结果表明ITER重力支撑不会发生屈曲。为了确保新设计结构的可靠性,初步设计了全尺寸支撑的半原型件拟用来对支撑进行工程受力测试。     

电子捕获解离技术在生物质谱中的作用

电子捕获解离(ECD)是一种非各态历经的(non-ergodic)解离方式,可导致多肽中N-C_α键断裂,也能更优先断裂S-S键,在较高电子能量条件下还可以区分亮氨酸和异亮氨酸,并且在断裂过程中能完整保留蛋白质分子的修饰位点。因此,它与碰撞活化解离(CAD)等传统解离方式形成了较为理想的互补。ECD与CAD的联合使用可提供更广泛的多肽覆盖率序列信息,提高蛋白测序的效率与准确度。本文在介绍ECD基本原理、解离机理的基础上,简要地总结了ECD技术在生物质谱中的作用。     

壳聚糖与壳寡糖结构及其对放射性核素铀吸附性能

采用酸碱滴定法测定壳聚糖和壳寡糖脱乙酰度分别为90.9%和90.1%,用IR方法表征了壳糖中乙酰基和氨基。 MALDI-FT-MS进一步给出了经葡聚糖凝胶柱纯化后壳寡糖脱乙酰度和聚合度的信息。 通过壳聚糖吸附性能的研究发现,壳聚糖对放射性核素铀具有较强的吸附能力,吸附率达96%以上,即使在大量Cu2+存在情况下,也可高效吸附放射性核素铀,说明壳聚糖有望成为一种新型的放射性核素吸附去污材料。     

Fabrication of Polyaniline/Silver Nanocomposite Under Gamma-ray Irradiation

Polyaniline (PANI)/silver composite was one-step synthesized under γ-ray irradiation. The structure of the composite was characterized by Fourier transform infrared spectroscopy, UV-Visible, and X-ray diffraction, which indicated that PANI and face-centered-cubic silver were synthesized under γ-ray irradiation. The reaction mechanism were discussed, which revealed that the PANI was formed by the reaction of aniline cation radicals formed by the reaction of aniline cation and ·OH, and Ag was formed by the reaction of Ag⁺ and e^-_aq. The morphology of the composite consisted of PANI nanofibers and Ag nanoparticles, and the mechanism of the morphology formation was discussed, which revealed that the rapid mixing like polymerization process might play an important role. It was revealed that the transport behavior of the composite well fitted with the variable-range-hopping model in 80-300 K and deviated from the model below 80 K.     

弯梁斜跨拱桥合理恒载状态研究

弯梁桥和拱桥相互协作形成的弯梁斜跨拱桥,充分结合了弯梁桥的行车舒适性与拱桥易于布索的特点,大幅度提高了弯梁的跨越能力。本文首先综合斜拉桥索力调整和拱桥合理拱轴线设计方面的经验,研究弯梁斜跨拱桥合理恒载状态的实用设计方法;然后提出了约束松弛的二次规划算法和基于刚度矩阵减少重分析的策略,提高计算的收敛性和求解速度;最后经实桥分析指出设计中应注意的问题,为弯梁斜跨拱桥的应用提供依据。     

锂离子电池纳米正极材料

综述了锂离子电池纳米正极材料的研究进展,阐述了这种材料用于锂离子电池的优势和存在的问题,把纳米正极材料分为过渡金属嵌锂化合物、金属氧化物和金属硫化物和其它纳米正极材料。归纳了不同纳米正极材料的主要制备方法,探讨了材料的制备方法与其结构、形貌和电化学性能之间的关系,展望了纳米正极材料用于锂离子电池的未来前景。     

高硅沸石合成中四氢呋喃模板作用的初步研究

在四氢呋喃(THF)-Na~2O-SiO~2-Al~2O~3-H~2O体系中,水热条件下合成出的沸石相,随配料硅铝比提高,依次为MOR(丝光沸石),ZSM-35,ZSM-5和ZSM-39,1^3^CCP/MASNMR谱,TG/DTG/DTA和EDX成分分析方法对沸石中的THF进行表征,1^3^C谱化学位移的显著变化,以及THF高的脱除温度,证明作为模板剂的THF分子进入所合成的沸石结构,并与骨架发生强的相互作用。