农残水平测试中数据多态性分析及指定值估计研究

对全国农残水平测试中毒死蜱、氯氰菊酯数据进行统计分析,在数据统计分布特征研究基础上,使用内核密度估计进行数据多态性分析,使用bootstrap模拟取样法对数据样本值重复取样,以获得稳健的水平测试样品待测物含量代表值估计、标准误差及置信区间描述,证明以bootstrap模拟取样法获取的均值与标准偏差作为有限单次样本代表值是合理、有效的,解决了四分位稳健统计方法对非正态多态分布代表值估计不稳定问题及取样理论中取样样本数限制的瓶颈,为能力验证计划指定值的获取提供了一种新方法。     

基于密度泛函的伪麻黄碱拉曼光谱性质研究

研究伪麻黄碱的拉曼光谱和吸附在纳米银基底上的表面增强拉曼光谱(SERS),利用密度泛函理论B3LYP/6-311G++(d, p)方法对伪麻黄碱分子进行了计算,得到了分子构型信息和理论拉曼光谱,用Gaussview软件对分子振动模式进行了全面的归属,在伪麻黄碱的表面增强拉曼光谱中,采用了自组装方法获得了团簇银纳米表面增强基底,实现了很好的增强效应.实验结果表明：伪麻黄碱的拉曼光谱计算结果和实验结果基本一致,理论计算为伪麻黄碱分子振动峰位的归属提供了重要的依据,伪麻黄碱分子与银纳米表面化学吸附,苯环垂直于纳米基底表面,研究结果为伪麻黄碱的拉曼光谱检验分析提供了理论依据,也为苯丙胺类毒品的光谱分析研究提供了参考.     

H2S、HCN、PH3在FeO（100）表面吸附的密度泛函理论研究

基于密度泛函理论研究了H2S、HCN、PH3 在FeO(100)表面的吸附行为,其吸附位点主要考虑四个：Fe-top(铁顶位)、O-top(氧顶位)、Hollow(空位)、Bridge(桥位)。结果表明H2S吸附在O-top吸附位点的吸附能最小,为-1.02ev,即在该位点的吸附体系最稳定。当HCN吸附在FeO(100)表面时,各吸附位点的稳定顺序为Hollow>Fe-top>Bridge>O-top。PH3 的最稳定的吸附位点与H2S的一致,为O-top吸附位点,其吸附能为-1.11ev。当H2S吸附在O-top吸附位点时,H2S与FeO（100）表面的电荷转移量最多,说明该吸附构型最稳定,而HCN吸附在FeO(100)表面,在Hollow吸附位点的电荷转移量最多,也即该吸附位点属于最稳定吸附位点。PH3与FeO（100）表面之间的电荷转移量最多的吸附位点与H2S的相同。当H2S和PH3吸附在O-top吸附位点时,吸附后的态密度曲线整体向低能级移动,峰值降低,其吸附结构变得更加稳定。而HCN吸附在Hollow位点时,吸附后的HCN态密度曲线向能量更低的区域移动,吸附体系变得更稳定。     

First Experimental Quantitative Charge Density Studies of Advanced Intermediate of Vitamin D Analogues

Vitamins D are a group of fat-soluble secosteroids which play a regulatory role in the functioning of most cells. Rational design of new vitamin D analogs, of increased therapeutic potency and lowered calcemic side effects, requires high-resolution initial structures and a deep understanding of interactions with the molecular targets. In this paper, using quantum crystallography, we present the first determination of the experimental quantitative charge density of an advanced intermediate of vitamin D analogues as well as a reconstruction of the theoretical electron density of final vitamin D analogues. Application of these methods allows for topological and electrostatic interaction energy analysis. We showed that the A-ring chair conformation has a significant influence on the topological properties of vitamin D compounds. Moreover, the interactions between the CD-ring and side-chain additionally stabilize the crystal structure. These results are supported by our theoretical calculations and previous biological studies.     

基于概率密度演化的输电塔-线体系抗风可靠性分析

以三线两塔直线段输电塔-线体系为工程对象,应用有限元数值模拟,建立了基于概率密度演化的输电塔-线体系抗风可靠性分析方法。首先,应用谱表示-降维方法模拟结构脉动风场,生成风荷载的代表性样本集合。然后,结合概率密度演化理论,分析了输电塔-线体系考虑气弹效应的随机动力反应。最后,应用等价极值思想构建了风荷载作用下输电塔-线体系失效准则,进而对输电塔-线体系的抗风可靠性进行精细化分析。本文结合谱表示-降维方法与概率密度演化理论,实现了仅用较少数量的代表性样本来精细地分析结构的抗风可靠性,为工程实践提供参考。     

激光大气等离子体的电子密度空间分布特性研究

利用Nd∶YAG激光器产生的1.06 μm激光束(脉冲能量为500 mJ,脉冲宽度为10 ns, 重复频率30 Hz)聚焦击穿大气形成长约为8 cm、最大直径为5 cm的激光大气等离子体柱,用光谱测量的方法,分别沿平行于激光束方向和垂直于激光束方向探测该等离子体柱的空间分辨光谱,并由此反演得出电子密度空间分布特性。实验结果表明,激光大气等离子体中各种离子和电子呈橄榄形分布,沿激光束方向不对称,而垂直激光束方向对称分布,最大电子密度为1018 cm-3。文章还探讨了激光大气等离子体中处在不同状态的各种原子、分子和离子在空间的分布特性,为进一步揭示激光大气等离子体的微观空间分布规律提供了实验依据。     

Giant Nernst effect in the pseudogap phase of high Tc superconductors

We have investigated theoretically the Nernst effect in unconventional (d-wave) charge and spin density waves (UDW). In the presence of magnetic field, Landau levels are formed, and the gapless behaviour of the low energy excitations change into gapped behaviour. When additional electric field is applied, the quasiparticles drift with a velocity of E × B/B², and carry entropy. From this, the Nernst coefficient can be calculated using the Kelvin relation. The present results account very nicely for the measured Nernst signal in the pseudogap phase of high T_c superconductor La_2−xSr_xCuO₄ and Bi₂Sr_2−yLa_yCuO₆. This indicates that the large Nernst effect is a clear signiture of UDW.     

On gravitational radiation and the energy flux of matter

A suitable derivative of Einstein's equations in the framework of the teleparallel equivalent of general relativity (TEGR) yields a continuity equation for the gravitational energy‐momentum. In particular, the time derivative of the total gravitational energy is given by the sum of the total fluxes of gravitational and matter fields energy. We carry out a detailed analysis of the continuity equation in the context of Bondi and Vaidya's metrics. In the former space‐time the flux of gravitational energy is given by the well known expression in terms of the square of the news function. It is known that the energy definition in the realm of the TEGR yields the ADM (Arnowitt‐Deser‐Misner) energy for appropriate boundary conditions. Here we show that the same energy definition also describes the Bondi energy. The analysis of the continuity equation in Vaidya's space‐time shows that the variation of the total gravitational energy is determined by the energy flux of matter only.     

双脉冲电子束源实验研究

利用现有2MeV直线感应注入器,通过改造,将其次级功率源和8个感应腔分成2组,使之交替工作,建立了一台双脉冲电子束源。二极管电压脉冲幅度达到1MeV,电子束脉冲持续时间为120ns,脉冲间隔可以根据需要在100~500ns间进行调节。实验结果表明：该双脉冲电子束源可以产生双脉冲电子束,其电压幅度差值小于2%,束流可达3kA,并且工作稳定,利用该装置可以进行多脉冲二极管物理和天鹅绒多脉冲发射特性实验研究。     

Photoelectron spectroscopy study of Pb/Ag(1 1 1) in the submonolayer range

The vacuum deposition of Pb onto Ag(1 1 1) gives rise to two different surface structures depending on coverage and deposition temperature. At room temperature (RT), low energy electron diffraction (LEED) reveals a sharp reconstruction completed at 1/3 Pb monolayer (ML). Beyond, a close-packed Pb(1 1 1) incommensurate overlayer develops. At low temperature (LT, ∼100 K) the incommensurate structure is directly observed whatever the coverage, corresponding to the growth of close-packed two-dimensional Pb(1 1 1) islands. Synchrotron radiation Pb 5d core-level spectra clearly demonstrate that in each surface structure all Pb atoms have essentially a unique, but different, environment. This reflects the surface alloy formation between the two immiscible metals in the reconstruction and a clear signature of the de-alloying process at RT beyond 1/3 ML coverage.