Polarisation-sensitive optical elements in azobenzene polyesters and peptides

In this article, we describe fabrication of polarisation holographic optical elements in azobenzene polyesters. Both liquid crystalline and amorphous side-chain polyesters have been utilised. Diffractive optical elements such as lenses and gratings that are sensitive to the polarisation of the incident light have been fabricated with polarisation holography. Computer-generated optical elements and patterns have also been written with a single polarised laser beam. Recording of polarisation defects enabling easy visualisation is also shown to be feasible in azobenzene polyesters.     

Bi，Sb及稀土元素对AZ91镁合金高温性能影响机理研究

利用大角重位点阵概念建立了AZ91镁合金基体(α相)和镁［0001］对称倾斜晶界原子结构模型,应用实空间的连分数方法计算了体系的结构能,环境敏感镶嵌能以及相互作用能.结果发现,在镁合金基体中,Al和稀土形成团簇时比较稳定,Al,Bi或Sb与稀土形成团簇时不稳定.Bi或Sb和稀土元素同时存在于AZ91镁合金中时,一方面Bi或Sb将可与RE结合形成RE₂Bi(RE₂Sb)或RE-Bi(RE-Sb)化合物弥散分布于晶界,另一方面镁合金基体中会形成Al_{11关键词： 电子理论 晶界偏聚 合金元素 高温性能}     

燃煤过程痕量元素动力学机理的研究进展

由于痕量元素在煤中的含量低微、检测困难,加之其原子量一般较大,可能的反应途径多,使得相关的反应机理研究难度极大。本文结合作者的研究成果,介绍了煤燃烧过程中痕量元素化学反应动力学的国内外研究进展,包括痕量元素化学动力学机理的建立;相关的典型实验、计算模拟及其实验验证、动力学机理模型的简化;痕量元素反应动力学机理的完善和发展,包括采用简单碰撞理论、活化络合物理论(亦称过渡态理论,或绝对反应速率理论)对痕量元素化学反应动力学机理的修正;最后指出煤燃烧过程中痕量元素动力学研究的若干方向是: (1)痕量元素反应动力学模型数据库的建立;(2)煤燃烧过程中,主量元素和次量元素的动力学机理的完善; (3)各痕量元素之间动力学研究的开展; (4)实际燃烧过程中痕量元素动力学行为的研究。     

TDI CCD立体相机内方位元素测试技术研究

依据星载单镜头TDICCD立体相机立体成像及测绘要求,结合普通测绘相机内方位元素,提出了星载单镜头立体相机内方位元素由焦距、主点位置、立体成像角(前后视交角)、图像畸变等元素组成。给出了立体相机内方位元素测试的方法,针对立体相机成像特点给出了计算内方位元素的算法,对其进行了实际测量和验证,其测量结果符合设计要求。     

Multispectrum analysis of CH4 in the ν4 spectral region: II. Self-broadened half widths, pressure-induced shifts, temperature dependences and line mixing

Accurate values for line positions, absolute line intensities, self-broadened half width and self-pressure-induced shift coefficients have been measured for over 400 allowed and forbidden transitions in the ν₄ band of methane (¹²CH₄). Temperature dependences of half width and pressure-induced shift coefficients were also determined for many of these transitions. The spectra used in this study were recorded at temperatures between 210 and 314 K using the National Solar Observatory's 1 m Fourier transform spectrometer at the McMath-Pierce solar telescope. The complete data set included 60 high-resolution (0.006-0.01 cm⁻¹) absorption spectra of pure methane and methane mixed with dry air. The analysis was performed using a multispectrum nonlinear least squares curve fitting technique where a number of spectra (20 or more) were fit simultaneously in spectral intervals 5-15 cm⁻¹ wide. In addition to the line broadening and shift parameters, line mixing coefficients (using the off-diagonal relaxation matrix element formalism) were determined for more than 50 A-, E-, and F-species transition pairs in J manifolds of the P- and R-branches. The measured self-broadened half width and self-shift coefficients, their temperature dependences and the line mixing parameters are compared to self-broadening results available in the literature and to air-broadened parameters determined for these transitions from the same set of spectra.     

Lattice stability and the effect of Co and Re on the ideal strength of Ni:First-principles study of uniaxial tensile deformation

Using first-principles density functional calculations, lattice stability of γ-Ni under [001], [110], and [111] uniaxial tensions and the effect of alloying elements Co and Re on the uniaxial tensile behavior of γ-Ni were studied in this paper.With elastic constants and phonon spectra calculations, we examined the mechanical stability and phonon stability of Ni during the uniaxial tensions along the three characteristic directions. The results show that the mechanical stability and phonon stability of a lattice occurs before the maximum stress–strain point under the [001] and [111] tension, respectively.The effects of Co and Re on the ideal tensile strength of γ-Ni show a significant directivity: Co and Re have little effect on the stresses in [001] and [111] directions, but increases the ideal strength of the system in the weakest uniaxial tensile direction. Moreover, the strengthening effect of Re is significantly better than that of Co. By further analyzing electronic structure, it is found that the effect of alloying elements on the uniaxial tensile behavior of γ-Ni comes from their interactions with host atoms.     

The effect of doping by IV-family elements on the electronic structure and electrical characteristics of Sb2O5

The electronic structures of doped Sb₂O₅ by IV-family elements (Si, Ge and Sn) were examined using the density function theory (DFT). Density of states (DOSs) results showed that the substituted IV-family elements act as acceptors in Sb₂O₅. Partial DOSs indicates that by substituting Ge(Ge _Sb ) or Sn(Sn _Sb ), there may be a larger contribution to the total DOSs near E _F than by substituting Si, which suggests that doping Ge or Sn in Sb₂O₅ produces better ptype doping compared to doping Si. Formation energy results show that IV-family elements are more likely to exist in the substituted position rather than in the interstitial position in Sb₂O₅, decreasing any self-compensation effect and making it easier for IV-family elements to realize ptype doping in Sb₂O₅. Ionization energy results show that Ge _Sb or SnSb, two among the three impurities considered, act as shallow acceptors in Sb₂O₅, thus producing a higher concentration of holes.      

原子吸收法测定牦牛奶粉中的营养元素

通过改变灰化温度,灰化时间及盐酸浓度三因素设计正交试验,对样品牦牛奶粉及市售奶粉进行干法消化。用火焰原子吸收光谱法对样品中的Ca, Mg, Fe, Cu, Zn, Mn, K和Na等八种元素进行测定。实验表明,最佳消化条件为：灰化温度510 ℃,灰化时间4 h,盐酸体积比为1∶5。在最佳实验条件下,对牦牛奶粉各元素的含量做了回收实验,回收率范围在95.2%～107.3%,相对标准偏差0.38%～3.86%(n=6)。实验结果表明：牦牛奶粉营养元素含量丰富, 是营养价值极高的食品。     

A moving grid finite element method applied to a model biological pattern generator

Many problems in biology involve growth. In numerical simulations it can therefore be very convenient to employ a moving computational grid on a continuously deforming domain. In this paper we present a novel application of the moving grid finite element method to compute solutions of reaction–diffusion systems in two-dimensional continuously deforming Euclidean domains. A numerical software package has been developed as a result of this research that is capable of solving generalised Turing models for morphogenesis.     

Calculation of the Probabilities of Molecular Transitions in Modeling Interisomeric Structural Transformations

The problems of a computational procedure in modeling structural isomer–isomer transitions in multiatomic molecules are considered. A number of approximations that allow one to considerably simplify calculation of the probabilities of these transformations are suggested. In comparison with traditional calculations of potential surfaces and determination of their saddle points, in the proposed approach the relationship between the electronic and vibrational components of a general problem is virtually changed. A particular emphasis is put on the vibrational part, which seems to be more physical. It is shown that the problem of structural isomer–isomer conversions can be solved without resorting at all to explicit calculation of the contribution of an electronic matrix element to the probability of transition. There is no need to study in detail the shapes of potential surfaces; it suffices only to know the positions of their minima. The calculation of multidimensional vibrational integrals is replaced by calculation of one-dimensional integrals. The results obtained form a basis for constructing methods for modeling the dynamic spectra of complex molecules considering their structural transformations.