Global fit analysis including the ν9 + ν4 − ν4 hot band of ethane: Evidence of an interaction with the ν12 fundamental

The ν₉ fundamental band of ethane occurs in the 12 μm region. It is the strongest band of ethane in a terrestrial window and is commonly used for the identification of ethane in the Jovian planets. The ν₉ + ν₄ − ν₄ band occurs in the same region; neither can be analysed as an isolated band, since both are embedded in the torsional bath of the ground vibrational state. We report here two global fit models including data from both of these bands as well as the ν₃ fundamental and the ν₄, 2ν₄ − ν₄, and 3ν₄ torsional transitions. The first is restricted to −5 ? KΔK ? 15 in the hot band and gives an excellent fit to the included data. Three resonant interactions are identified in this fit—a Coriolis interaction with two resonant cases between the ν₉ torsional stack and that of the ground vibrational state (gs) and a resonant Fermi interaction between the ν₃ fundamental and the gs. Hot band lines with KΔK < −5 are influenced by a fourth perturbation, with a crossing at −11 < KΔK < −10, which has been attributed to an interaction with the ν₁₂ fundamental. A second fit, demonstrating a promising treatment of this interaction, is also presented.     

Estimation of growth rate in unidirectionally solidified multicrystalline silicon by the growth-induced striation method

Multicrystalline silicon was grown by unidirectional solidification method using the accelerated crucible rotation technique. The application of the accelerated crucible rotation technique in unidirectional solidification method induced growth striations across the axial direction of the grown crystal. This striation pattern was observed from carbon concentration distribution, obtained by using Fourier transform infrared spectroscopy. The generated striation pattern was found to be weak and discontinuous. Some striations were absent, probably due to back melting, caused during each crucible rotation. From the growth striations and applied time period in crucible rotation, the growth rate was estimated by using Fourier transformation analysis.     

Molecular dynamics and information on possible sites of interaction of intramyocellular metabolites in vivo from resolved dipolar couplings in localized H NMR spectra

Proton NMR resonances of the endogenous metabolites creatine and phosphocreatine ((P)Cr), taurine (Tau), and carnosine (Cs, β-alanyl-l-histidine) were studied with regard to residual dipolar couplings and molecular mobility. We present an analysis of the direct ¹H–¹H interaction that provides information on motional reorientation of subgroups in these molecules in vivo. For this purpose, localized ¹H NMR experiments were performed on m. gastrocnemius of healthy volunteers using a 1.5-T clinical whole-body MR scanner. We evaluated the observable dipolar coupling strength SD₀ (S = order parameter) of the (P)Cr-methyl triplet and the Tau-methylene doublet by means of the apparent line splitting. These were compared to the dipolar coupling strength of the (P)Cr-methylene doublet. In contrast to the aliphatic protons of (P)Cr and Tau, the aromatic H2 (δ = 8 ppm) and H4 (δ = 7 ppm) protons of the imidazole ring of Cs exhibit second-order spectra at 1.5 T. This effect is the consequence of incomplete transition from Zeeman to Paschen-Back regime and allows a determination of SD₀ from H2 and H4 of Cs as an alternative to evaluating the multiplet splitting which can be measured directly in high-resolution ¹H NMR spectra. Experimental data showed striking differences in the mobility of the metabolites when the dipolar coupling constant D₀ (calculated with the internuclear distance known from molecular geometry in the case of complete absence of molecular dynamics and motion) is used for comparison. The aliphatic signals involve very small order parameters S ≈ (1.4 − 3) × 10⁻⁴ indicating rapid reorientation of the corresponding subgroups in these metabolites. In contrast, analysis of the Cs resonances yielded S ≈ (113 − 137) × 10⁻⁴. Thus, the immobilization of the Cs imidazole ring owing to an anisotropic cellular substructure in human m. gastrocnemius is much more effective than for (P)Cr and Tau subgroups. Furthermore, ¹H NMR experiments on aqueous model solutions of histidine and N-acetyl-l-aspartate (NAA) enabled the assignment of an additional signal component at δ = 8 ppm of Cs in vivo to the amide group at the peptide bond. The visibility of this proton could result from hydrogen bonding which would agree with the anticipated stronger motional restriction of Cs. Referring to the observation that all dipolar-coupled multiplets resolved in localized in vivo ¹H NMR spectra of human m. gastrocnemius collapse simultaneously when the fibre structure is tilted towards the magic angle (θ ≈ 55°), a common model for molecular confinement in muscle tissue is proposed on the basis of an interaction of the studied metabolites with myocellular membrane phospholipids.     

Gray code for derangements

We give a Gray code and constant average time generating algorithm for derangements, i.e., permutations with no fixed points. In our Gray code, each derangement is transformed into its successor either via one or two transpositions or a rotation of three elements. We generalize these results to permutations with number of fixed points bounded between two constants.     

利用弧形光栅尺测量大型转轴扭矩的原理研究

利用弧形光栅尺的旋转微位移测量功能,组建一组测量体系,用于测量巨型转轴的扭矩。采用四组相同的弧形光栅尺同时测量两截面的相对转角,通过多点测量实现误差均化,得出了消除转轴直径对测量影响的公式,使仪器的环境适应能力得到了极大地提高。根据不同的工作情况,提出了相应的动态测量扭矩的计算方程。实现了大型机械设备主传动的动力监测,为设备自动化、智能化奠定了基础。     

Molecular Orbital Calculations on 2, 4, 6-Trinitrotoluene

Three ab initio calculations (HF/6-3IG, HF/6-3IG*, and HF/6-3IG**) on 2,4,6-trinitrotoluene were made, The results compare well with xray data, except dihedral angles of NO₂ relative to the plane of the benzene ring. The deviations are attributed to packing forces and steric effects in the crystal. The most stable structure was a torsional angle 10° of the methyl top with the benzene ring, unlike toluene. The rotational barriers of the methyl top and the 4-nitro group are small. Hydrogen bonding, dipole moments and total atomic charges arc calculated.     

小球与均质自由杆的碰撞

讨论了小球与自由杆碰撞过程中所遵从的物理规律,明确了完全非弹性碰撞过程的能量特征,指出完全非弹性碰撞后两物体不一定粘在一起共同运动的事实.     

旋转带电体磁矩计算的若干法则与算例

本文在文献 [1]、[2 ]等的基础上给出关于旋转带电体的磁矩计算的若干法则 ,均以定理形式表达 ,并列表枚举其相关算例     

Identifying phylogenetic trees

A central problem that arises in evolutionary biology is that of displaying partitions of subsets of a finite set X on a tree whose vertices are partially labelled with the elements of X. Such a tree is called an X-tree and, for a collection of partitions of subsets of X, characterisations for the existence and uniqueness of an X-tree that displays have been previously given in terms of chordal graphs. In this paper, we obtain two closely related characterisations also in terms of chordal graphs. The first describes when identifies an X-tree, and the second describes when a compatible subset of is of maximum size.     

A saxpy formulation for plane rotations

An algorithm for pre- or post-multiplication of a matrix by a plane rotation, using only three vector saxpy operations instead of the four vector operations usually considered necessary, is described. No auxiliary storage for overwriting is required. The method is shown to be numerically stable.