Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(1 0 0)-2 × 1 surface

The vibrational spectroscopy of a glycine molecule adsorbed on a silicon surface is studied computationally, using different clusters as models for the surface. Harmonic frequencies are computed using density functional theory (DFT) with the B3LYP functional. Anharmonic frequency calculations are carried out using vibrational self-consistent field (VSCF) algorithms on an improved PM3 potential energy surface. The results are compared with experiments on Glycine@Si(1 0 0)-2 × 1.

The main findings are: (1) Agreement of the computed frequencies with experiment improves with cluster size. (2) The anharmonic calculations are generally in better agreement with experiment than the harmonic ones. The improvements due to anharmonicity are most significant for hydrogenic stretching. (3) An important part of the anharmonic effects is due to anharmonic coupling between different normal modes of the system. (4) The anharmonic coupling between glycine vibrational modes is much larger than the anharmonic coupling between glycine and “phonon” (cluster) modes.

Implications of the results for surface vibrational spectroscopy are discussed.     

智能石墨消解–ICP–MS法测定空气PM2.5中的Pb和Cd

建立电感耦合等离子体质谱(ICP–MS)测定空气PM2.5中的Pb和Cd元素的分析方法。采用连续β射线–DHS PM2.5大气颗粒物浓度监测仪采集空气中的PM2.5,以智能石墨消解PM2.5滤膜样品,ICP–MS测定其中的Pb和Cd元素含量。在优化的仪器条件下,元素Pb和Cd标准曲线的线性相关系数均为0.999 9,检出限分别为0.018,0.52ng/m3,满足HJ 657–2013的要求。Pb和Cd的加标回收率分别为95.8%~101.4%,99.3%~104.9%,测定结果的相对标准偏差分别为4.20%和2.38%(n=6)。对滤膜标准样品进行了测定,测定结果与标准值一致。该方法测定结果准确、可靠,可用于测定空气PM2.5中的Pb和Cd。     

Scalar and axial-vector mesons

Almost thirty years ago, Penny G. Estabrooks asked “Where and what are the scalar mesons?” (P. Estabrooks, Phys. Rev. D 19, 2678 (1979)). The first part of her question can now be confidently responded (E. van Beveren et al., Z. Phys. C 30, 615 (1986)). However, with respect to the “What” many puzzles remain unanswered. Scalar and axial-vector mesons form part of a large family of mesons. Consequently, though it is useful to pay them some extra attention, there is no point in discussing them as isolated phenomena. The particularity of structures in the scattering of --basically-- pions and kaons with zero angular momentum is the absence of the centrifugal barrier, which allows us to “see” strong interactions at short distances. Experimentally observed differences and similarities between scalar and axial-vector mesons on the one hand, and other mesons on the other hand, are very instructive for further studies. Nowadays, there exists an abundance of theoretical approaches towards the mesonic spectrum, ranging from confinement models of all kinds, i.e., glueballs, and quark-antiquark, multiquark and hybrid configurations, to models in which only mesonic degrees of freedom are taken into account. Nature seems to come out somewhere in the middle, neither preferring pure bound states, nor effective meson-meson physics with only coupling constants and possibly form factors. As a matter of fact, apart from a few exceptions, like pions and kaons, Nature does not allow us to study mesonic bound states of any kind, which is equivalent to saying that such states do not really exist. Hence, instead of extrapolating from pions and kaons to the remainder of the meson family, it is more democratic to consider pions and kaons mesonic resonances that happen to come out below the lowest threshold for strong decay. Nevertheless, confinement is an important ingredient for understanding the many regularities observed in mesonic spectra. Therefore, excluding quark degrees of freedom is also not the most obvious way of describing mesons in general, and scalars and axial-vectors in particular.     

Structure and electrochemical behaviour of 4,7-diazaheptyl-trimethoxy-silane and vinyl-trialkoxy-silane adsorbed at silver surface

Novel self-assembled monolayers were obtained on silver using 4,7-diazaheptyl-trimethoxy-silane (SiN) and vinyl-trialkoxy-silane (SiVA, where the alkyl group is 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60-eicozaoxa- hexaheptaconan). It was shown that thus modified metal surface was protected against electrooxidation. A densely packed monolayer remained stable and did not desorb from the Ag electrode on the potential cycling. The structure of SiN and SiVA as well as their complexes with Li⁺ cations were calculated and visualised by the AM1d and PM5 semi-empirical methods.     

利用故障数据和估计的检查数据建立维修优化模型

利用时间延迟概念,根据故障记录数据和估计的检查数据建立了预防维修模型.通过对故障记录数据统计分析,提出了模型的假定条件.采用最大似然估计法,估计参数,包括缺陷发生率、不完全检查概率和时间延迟分布.建立了有关预防维修间隔期和总停机时间之间关系的检查模型,并根据估计参数和检查模型,计算最佳维修间隔期.     

Semiempirical calculations of binding enthalpy for protein–ligand complexes

A systematic semiempirical quantum mechanical study of the interactions between proteins and ligands has been performed to determine the ability of this approach for the accurate estimation of the enthalpic contribution to the binding free energy of the protein–ligand systems. This approach has been applied for eight test protein–ligand complexes with experimentally known binding enthalpies. The calculations were performed using the semiempirical PM3 approach incorporated in the MOPAC 97, ZAVA originally elaborated in Algodign, and MOPAC 2002 with MOZYME facility packages. Special attention was paid to take into account structural water molecules, which were located in the protein–ligand binding site. It was shown that the results of binding enthalpy calculations fit experimental data within ～2 kcal/mol in the presented approach. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004     

A TEM study of α-phase stability in Zr-2.5 Nb pressure tubes following neutron irradiation (A TEM study of α-phase stability)

The α-phase in Zr-2.5 Nb pressure tubes has been analysed after irradiation with neutrons for temperatures between 523 and 573 K. The α-phase contains Nb in supersaturated solid solution (about 0.5−1 wt% Nb) in the as-fabricated condition. Irradiation results in the formation of small discrete precipitates having diameters of about 5 nm. Energy Dispersive X-ray (EDX) analysis using a scanning transmission electron microscope (STEM) was complicated by the presence of a self-generated X-rays in the irradiated material and by the fact that the precipitates were small relative to the foil thickness (typically 100–200 nm). Techniques developed to measure segregation of impurities at interfaces were employed to show that the precipitates were Nb-rich, their formation being consistent with a decrease in Nb concentration in the matrix.     

光纤型偏振器消光比测试方法研究

介绍了单模光纤偏振器和保偏光纤偏振器 (包括研磨型保偏光纤偏振器和线圈型保偏光纤偏振器 )消光比的基本测试方法。单模光纤偏振器的基本测试方法有偏振控制器法和旋转波片法 ;研磨型保偏光纤偏振器的基本测试方法有起偏器 45°法和消偏法 ;线圈型保偏光纤偏振器的基本测试方法有偏振控制器法和消偏法。对每种方法的优点和缺点以及在测试过程中可能会出现的问题进行了详细分析 ,并通过实验进行了验证     

Isospin symmetry breaking in ρ→πγ decay

In terms of effective field theory and mixed-propagator approach, we show that there is a larger hidden effect of isospin breaking in ρ→πγ decay due to a ω exchange, ρ→ω→πγ. The branching ratio is predicted as B(ρ→πγ) = (11.67±2.0)×10^-4, which is much larger than Particle Data Group's datum (6.8±1.7)×10^-4 and one of charged mode, B(ρ^±→π^±γ) = (4.5±0.5)×10^-4. Received: 7 January 2002 / Accepted: 2 April 2002     

双轴晶体主平面上倍频的相位匹配参量

根据折射率椭球方程及双光轴晶体中光波的传播与偏振特性，分析双轴晶体在主平面内激光倍频相位匹配的特性与方法，导出光波在主平面上传播时倍频的相位失配关系；给出双轴晶体中容许相位匹配倍频的相位匹配角及混频的有效非线性系数deff的表达式。利用可相位匹配的类型、相位匹配角公式和有效非线性系数deff表达式的表，容易对任意一具体晶体在一给定波长求出实际能实现相位匹配的类型或偏振组合，算出相位匹配角，比较不同的相位匹配类型或偏振组合的有效非线性系数，选择最佳的相位匹配类型与方向。从相位失配关系可以计算晶体主平面内倍频的接收角、接收光谱宽度等特性参量。