Structural, electro-optical and dielectric characterizations of ferroelectric liquid crystals showing the SmC*–SmA*–N* phase sequence

Structural (helical pitch), electro-optical (tilt angle, spontaneous polarization and response time) and dielectric (Goldstone mode) characterizations have been performed on two pure ferroelectric liquid crystals of a biphenyl alkyloxy benzoate series and they show the N*–SmA*–SmC* phase sequence. The different results are discussed: the helical pitch, the spontaneous polarization and the rotational viscosity which is determined as a function of temperature by two methods using electro-optical or dielectric measurements. An Arrhenius behaviour of the rotational viscosity is found for the two compounds. The corresponding activation energies are determined.     

Structural fitting of PISEMA spectra of aligned proteins

An algorithm for fitting protein structures to PISEMA spectra is described, and its application to helical proteins in aligned samples is demonstrated using both simulated and experimental results. The formulation of the algorithm in terms of rotation operators yields compact recursion relations that provide a fast and effective way of obtaining peptide plane orientations from chemical and torsion angle constraints. The algorithm in combination with experimental solid-state NMR data results in a method for determining the backbone structures of proteins, since it yields the orientation of a helix as a whole, including its tilt and twist angles, and describes kinks and curves with atomic resolution. Although the algorithm can be applied in an "assignment-free" manner to spectra of uniformly labeled proteins, the precision of the structural fitting is improved by the addition of assignment information, for example the identification of resonances by residue type from spectra of selectively labeled proteins.     

Simultaneous extraction of multiple orientational constraints of membrane proteins by 13C-detected N-H dipolar couplings under magic angle spinning

A 13C-detected N-H dipolar coupling technique is introduced for uniaxially mobile membrane proteins for orientation determination using unoriented samples. For proteins undergoing rigid-body uniaxial rotation in the lipid bilayer, the intrinsic equality between the dipolar coupling constants measured in unoriented samples and the anisotropic coupling measured in static oriented samples has been shown recently. Here, we demonstrate that the orientation-sensitive backbone N-H dipolar couplings can be measured with 13C detection using 2D and 3D MAS correlation experiments, so that maximal site resolution can be achieved and multiple orientational constraints can be extracted from each experiment. We demonstrate this technique on the M2 transmembrane peptide of the influenza A virus, where the N-H dipolar couplings of various residues fit to a dipolar wave for a helical tilt angle of 37 degrees , in excellent agreement with data obtained from singly 15N-labeled samples.     

Controllable nanostructure and optical properties of ZrO2 thin films by glancing angle deposition

In this paper, nanostructured ZrO₂ films were prepared by electron beam evaporation with the glancing angle deposition (GLAD) technique. Columnar films with voids in between formed owing to the self-shadowing effect and the limited diffusion of deposited atoms. The microstructure evolves from slanted columnar structure to helical and pillar structures as the substrate rotational speed increases. The diameter of the columns is in the range of 30–50 nm. A higher rotational speed favors a larger nodule size and a greater surface roughness. Due to the porous structure, the refractive index n of GLAD ZrO₂ films varies from 1.75 to 1.80, lower than that of bulk material. A maximum value of birefringence (Δn=0.03) is obtained in a slanted columnar structure, and the relationship between birefringence and microstructure orientation is discussed. Our results demonstrate that glancing angle deposition is a feasible approach for designing the nanostructure and optical properties of thin films.     

Circularly Polarized Luminescence of Free Complex Molecules in a Constant Magnetic Field

It is shown that the magnetic fieldinduced optical activity in the luminescence of complex molecules in vapors in the presence of rotational anisotropy in the ensemble of luminescent molecules provides information also on the intramolecular orientation of the initiating dipole moments of transitions, including borrowed ones. The relationships between the rotational force of the optical activity and this orientation in the case of anisotropy induced by a linearly polarized exciting light are obtained.     

Leaky helical flexural wave backscattering contributions from tilted cylindrical shells in water: observations and modeling

For tilt angles smaller than the meridional ray coupling condition previously investigated [S. F. Morse et al., J. Acoust. Soc. Am. 103, 785-794 (1998)], flexural helical waves on cylindrical shells can significantly enhance the backscattering. These contributions are compared and modeled here for an empty cylinder. Experiments using tone bursts were performed on a tilted stainless steel shell to investigate the contributions caused by flexural leaky Lamb waves above the coincidence frequency of the shell. In some of the measurements the tone bursts were of sufficient duration to superpose helical wave contributions of successive circumnavigations, along with the meridional contribution near the critical tilt, to arrive at a quasi-steady-state backscattering amplitude for the cylinder. These measurements are compared with an approximate numerical partial-wave series solution and a ray theory as a function of the tilt angle. The data for ka = 20 follow the basic shape of the ray theory and the relevant features of the partial-wave model. They illustrate the importance of the interference of successive helical wave contributions. Measurements (also as a function of the tilt angle) using tone bursts that were sufficiently short to separate the earliest helical wave contribution from later contributions also support the ray theory.     

Structure determination of aligned systems by solid-state NMR magic angle spinning methods

Single crystal rotational echo double resonance (REDOR) experiments can be used to determine the three-dimensional orientation of heteronuclear bond vectors in an amino acid, as well as the crystal's orientation relative to the rotor fixed frame (RFF). We also demonstrate that for samples uniaxially aligned along the rotor axis, the polar tilt angle of a bond vector relative to the RFF can be measured by use of an analytical expression that describes the REDOR curve for that system. These bond orientations were verified by X-ray indexing of the single crystal sample, and were shown to be as accurate as +/- 1 degrees .     

Infrared Spectra and Vibrational Analysis of m-Halogen Benzophenones

As a part of a continuing research program on the relationship between vibrational properties and molecular structure of -phenones (aceto- (1,2), and benzo- (3)) developed in this Laboratory, the results of i.r. measurements and assignments for a number of m-halogen benzophenones are presented here. The presence of rotational isomers has been deduced in the molecules examined and the observed features arising from their existence have been elucidated in the interpretation of the infrared spectra.     

Rotational band contours in the 5000 Å 1 B 1g -1 Ag electronic system of p-benzoquinone

Using the technique of computer simulation of rotational band contours the 1–0 band in v ₇, band E, in the 5000 Å ¹ B _1g -¹ A_g system of p-benzoquinone has been rotationally analysed. It is a type A band and the excited state rotational constants are:

The excited state inertial defect determined from these constants is -0·8 ± 0·2 uÅ ². This value is almost certainly due not to non-planarity of the excited state but to a Coriolis interaction between v ₇ and perhaps the b _1u vibration v ₁₃. Such an interaction, if it were weak, would affect only the A′ rotational constant.

Previous assignments [2] of other type A bands and type B bands in the spectrum are reviewed where possible with the new evidence of the computed contours and the assignments remain largely unaltered.     

Nuclear orientation as a tool for studying the structure of very unstable nuclei

With the availability of modern isotope separator on-line systems it has become possible to make broad and systematic studies of low-energy low-spin nuclear structure. A vital ingredient in such a program is unique spin-parity assignments to all low-lying levels. A most desirable complement to spin-parity information is detailed spectroscopic information. Obtaining such information far from stability is difficult because of low activity production. Nuclear orientation provides a means for obtaining spin assignments usingsingles measurements. This is less demanding on source intensities than - angular correlation coincidence measurements. Further, nuclear orientation can provide information on magnetic moments and on multipole mixing ratios. A number of structural problems are discussed: the need for unique spin assignments in systematics schemes; the need to distinguish between E2+E0 and M1 transitions; the importance of measuring E2-M1 mixing ratios; and the value of magnetic moment information. Particular emphasis is placed on the desirability of obtaining such information in the neutron-deficient Pt, Au, Hg, Tl, Pb and Bi isotopes, based upon the experimental program at the UNISOR facility.Work supported in part by U.S.Dept. of Energy, Contract No. DE-AS05-80ER10599.     

周向重叠三分螺旋折流板换热器壳侧性能试验研究

对倾斜角为20°、24°、28°和32°的单头以及32°的双头周向重叠三分螺旋折流板换热器和弓形折流板换热器的传热和压降性能进行了测试,换热器采用公共壳体和可更换管芯结构。采用壳侧轴向雷诺数和轴向欧拉数分别作为反映壳侧流量和阻力系数的无因次参数。试验结果显示在试验范围内周向重叠三分螺旋折流板换热器壳侧换热系数、壳侧压降和综合性能指标都随着倾斜角增大而减小;倾斜角20°方案的性能指标最佳,其平均壳侧努塞尔数和轴向欧拉数与弓形折流板方案的数值之比分别为1.123和0.45;双头螺旋折流板方案的换热系数和压降都大于同样倾斜角的单头螺旋折流板方案,但两者的综合性能较接近。     

Gd掺杂对无氟金属有机物沉积法制备Y_(1-x)Gd_xBCO薄膜的应力调控

为了揭示Gd掺杂对克服YBa_2Cu_3O_(7-δ)(YBCO)薄膜厚度效应的机制,采用无氟金属有机物沉积法在铝酸镧基底上沉积制备了一系列不同掺杂比例的Y_(1-x)Gd_xBCO薄膜,并且采用X射线衍射、扫描电子显微镜、Raman光谱仪分析薄膜的生长取向、微观形貌以及晶格振动特征,系统地研究了Gd掺杂对应力的调控机制.结果表明:随着Gd掺杂比例的增加,晶体的晶格常数变大,导致膜内的张应力增加,薄膜的c轴取向也随之升高;但是随着Gd含量的进一步增加,会使薄膜结构恶化,性能下降;当Gd:Y的掺杂比例为1:1时,薄膜的c轴晶粒取向最佳,可以有效克服厚度效应.     

Investigation of the two-quasiparticle bands in the doubly-odd nucleus 166Ta using a particle-number conserving cranked shell model

The high-spin rotational properties of two-quasiparticle bands in the doubly-odd ~(166)Ta are analyzed using the cranked shell model with pairing correlations treated by a particle-number conserving method, in which the blocking effects are taken into account exactly. The experimental moments of inertia and alignments and their variations with the rotational frequency ω are reproduced very well by the particle-number conserving calculations, which provides a reliable support to the configuration assignments in previous works for these bands. The backbendings in these two-quasiparticle bands are analyzed by the calculated occupation probabilities and the contributions of each orbital to the total angular momentum alignments. The moments of inertia and alignments for the Gallagher-Moszkowski partners of these observed two-quasiparticle rotational bands are also predicted.     

梳状电极胆甾相液晶激光器的激光辐射谱

设计制作了梳状电极染料掺杂胆甾相液晶激光器件,研究了外加电压下的激光辐射谱。器件的下基板ITO电极刻蚀成梳状条形电极,电极宽度约2 mm,相邻电极间距分别约为1,3,5 mm。上基板无ITO电极。上下基板取向膜平行摩擦取向处理,使胆甾相液晶平面态排列。以532 nm的Nd∶YAG激光器作为泵浦光源,测量器件激光辐射谱。改变外加电压0~100 V,3个区域均出现了多模输出。在1 mm电极间距区域,可获得633.65~621.52 nm（12 nm）和683.15~664.35 nm（18 nm）的可调谐波长范围;在电极间距3,5 mm区域,辐射激光波长变化微小。在外加电压作用下,液晶分子均匀的螺旋周期排列受到扰动,液晶分子层螺旋轴倾斜,各个液晶畴的螺旋轴取向不一致,使有效螺距值缩短并有所浮动,引起出射激光波长蓝移和多模输出。利用光子态密度理论数值模拟了激光辐射谱。当有效螺距为倾斜角的函数时,随着倾斜角增大出射激光波长蓝移。     

Nuclear orientation study of the decay of 171Lu

The levels and γ-ray transitions in ¹⁷¹Yb have been studied by radioactive decay of oriented ¹⁷¹ Lu. The orientation was produced using the hyperfine field in ferromagnetic gadolinium to polarize an ensemble of ¹⁷¹Lu nuclei at a temperature of 14mK. The directional distribution of the γ-rays was measured using high-resolution Ge(Li) detectors. Anisotropies of 30 γ-rays in ¹⁷¹Yb were measured. Multipole mixing ratios were deduced for most of the mixed γ-ray transitions and unambiguous spin assignments were made for several levels.The energy and structure of the rotational band levels, reduced E2 and M1 transition probabilities and E2/M1 mixing ratios were calculated using the semi-microscopic quasiparticle-phonon model with a Coriolis interaction. In general, good agreement is obtained between the theoretical predictions and experimental results.     

流动等离子体对托卡马克中撕裂模的影响

本文分析了托卡马克中的等离子体具有一个整体流动速度时,撕裂模的活动情况。分析与数值计算指出,等离子体的整体流动(等价于具有一个旋转频率)不影响撕裂模的活动,只是使撕裂模具有一个和等离子体相同的旋转频率。外加螺旋场在撕裂层能有效地抑制住等离子体的旋转。螺旋场对撕裂模的稳定作用不受等离子体旋转的影响。 关键词：     

NMR assignment of protein side chains using residue-correlated labeling and NOE spectra

A new approach for the isotopic labeling of proteins is proposed that aims to facilitate side chain resonance assignments. Residue-correlated (RC) labeling is achieved by the expression of a protein on a medium containing a mixture of labeled, e.g., [U-13C,15N]amino acids, and NMR silent, [U-2H]amino acids. De novo synthesis of amino acids was suppressed by feedback inhibition by the amino acids in the growth medium and by the addition of beta-chloro-L-alanine, a transaminase inhibitor. Incorporation of these amino acids into synthesized proteins results in a relative diminution of inter-residue NOE interactions and a relative enhancement of intra-residue NOEs. Comparison of the resulting NOE spectra with those obtained from a uniformly labeled sample allows identification of intra-residue NOE peaks. Thus, this approach provides direct information for sidechain assignments in the NOE spectra, which are subsequently used for structural analysis. We have demonstrated the feasibility of this strategy for the 143 amino acid nuclease inhibitor NuiA, both at 35 degrees C, corresponding to a rotational correlation time of 9.5 ns, and at 5 degrees C, corresponding to a rotational correlation time of 22 ns.     

氘代最简单Criegee中间体CD2OO的振转光谱研究

本文采用振动自洽场/虚组态相关(VSCF/VCI)方法计算了氘代最简单Criegee中间体CD₂OO的振动和转动光谱. 计算得到的基频振动频率和转动常数与已有实验吻合. 这些数据可以用于未来该体系的光谱研究,特别是振动激发的转动常数对于实验光谱指认非常重要. 另外,不同来源的光谱强度,包括本文理论计算,文献中在NEVPT2和B3LYP水平上的计算结果以及实验结果,互相之间均不符合.     

Assignments of optically pumped CH3OD laser lines

Fifteen laser lines from CH₃OD pumped by a CO₂ laser are assigned to specific rotational energy transitions. These assignments have been obtained from the approximation that, except for one constant, the molecular constants in the excited CO stretching state are same as those in the ground state.