Structure and polarity of 8CB films evaporated onto solid substrates

Brewster-angle reflection ellipsometry and surface optical second harmonic generation were used to study the growth of 4'-n-octyl-4-cyanobiphenyl (8CB) films evaporated in air onto polymeric and quartz glass substrates. The layer-by-layer growth of the films terminates after formation of two distinctive interfacial layers. Both of these two layers are polar and tilted. In the first layer the molecules lie nearly flat on the surface, while in the second layer they point on average about 50° toward the surface normal. The dipole moment of the second layer has a lower magnitude and an opposite direction with respect to the dipole moment of the first layer.     

Adsorption of hydrophobic polyelectrolytes onto oppositely charged surfaces

We present a scaling theory for the adsorption of a weakly charged polyelectrolyte chain in a poor solvent onto an oppositely charged surface. Depending on the fraction of charged monomers and on the solvent quality for uncharged monomers, the globule in the bulk of the solution has either a spherical conformation or a necklace structure. At sufficiently high surface charge density, a chain in the globular conformation adsorbs in a flat pancake conformation due to the Coulombic attraction to the oppositely charged surface. Different adsorption regimes are predicted depending on two screening lengths (the Debye screening length monitored by the salt concentration and the Gouy-Chapman length monitored by the surface charge density), on the degree of ionization of the polymer and on the solvent strength. At low bulk ionic strength, an increase in the surface charge density may induce a transition from an adsorbed necklace structure to a uniform pancake due to the enhanced screening of the intra-chain Coulombic repulsion by the counterions localized near the surface. Received 12 April 2001     

Computational methods for the structural alignment of molecules

In drug design, often enough, no structural information on a particular receptor protein is available. However, frequently a considerable number of different ligands is known together with their measured binding affinities towards a receptor under consideration. In such a situation, a set of plausible relative superpositions of different ligands, hopefully approximating their putative binding geometry, is usually the method of choice for preparing data for the subsequent application of 3D methods that analyze the similarity or diversity of the ligands. Examples are 3D-QSAR studies, pharmacophore elucidation, and receptor modeling. An aggravating fact is that ligands are usually quite flexible and a rigorous analysis has to incorporate molecular flexibility. We review the past six years of scientific publishing on molecular superposition. Our focus lies on automatic procedures to be performed on arbitrary molecular structures. Methodical aspects are our main concern here. Accordingly, plain application studies with few methodical elements are omitted in this presentation. While this review cannot mention every contribution to this actively developing field, we intend to provide pointers to the recent literature providing important contributions to computational methods for the structural alignment of molecules. Finally we provide a perspective on how superposition methods can effectively be used for the purpose of virtual database screening. In our opinion it is the ultimate goal to detect analogues in structure databases of nontrivial size in order to narrow down the search space for subsequent experiments.     

Evidence of red cell alignment in the magnetic field of an NMR spectrometer based on the diffusion tensor of water

The alignment of human erythrocytes in aqueous suspensions in the magnetic field B(0) (called the z-direction) of an NMR spectrometer was shown by calculating the diffusion tensor for water in the sample. The diffusion was measured using a pulsed-field-gradient spin-echo NMR method. The extent of diffusion anisotropy for water was exemplified by the values of the apparent diffusion coefficients with erythrocytes of normal shape and volume: for a typical experiment the values for the x-, y-, and z-directions were (6.88 +/- 0.17) x 10(-10), (7.07 +/- 0.17) x 10(-10), and (10.20 +/- 0.17) x 10(-10) m(2) s(-1), respectively. Cells in hypo- and hyperosmotic media were also studied and they too showed the anisotropy of the apparent diffusion coefficients but the extents were different. A new method of data analysis was developed using the Standard Add-On Packages in a Mathematica program. The experimental findings support evidence of erythrocyte alignment that was previously obtained with a high-field-gradient q-space method.     

大型Schmidt望远镜光学系统调整方法

安装于紫金山天文台盱眙观测站用以观测近地天体的大型Schmidt望远镜,采用了平场Schmidt光学系统,改正镜通光口径为1m,球面反射镜口径为1.2m,焦距为1.8m,接收器用了4K×4K的高灵敏度CCD。本文叙述了该仪器光轴调整的方法及调整后观测获得的初步结果。叙述了望远镜光轴校正方法、校正结果、CCD靶面的调整及望远镜极轴高度、方位的调整及相应的照片。经实际观测的结果是:露光1s可拍到18等星;露光4s可拍到19.3等星;露光20s可拍摄到21.2等星。     

Synthesis and nonlinear optical properties of novel Y‐type polyester containing tricyanovinylthiazolylazoresorcinoxy group with enhanced thermal stability of dipole alignment

Novel Y‐type polyester 4 containing 5‐methyl‐4‐{5‐(1,2,2‐tricyanovinyl)‐2‐thiazolylazo}resorcinoxy groups as nonlinear optical (NLO) chromophores, which are parts of the polymer backbone, was prepared, and its NLO properties were investigated. Polyester 4 is soluble in common organic solvents such as N,N‐dimethylformamide and dimethylsulfoxide. Polymer 4 shows a thermal stability up to 250 °C from thermogravimetric analysis with glass‐transition temperature obtained from differential scanning calorimetry of approximately 94 °C. The second harmonic generation (SHG) coefficient (d₃₃) of poled polymer film at 1560‐nm fundamental wavelength is 8.12 × 10^?9 esu. The dipole alignment exhibits a thermal stability even at 6 °C higher than glass‐transition temperature (T_g), and no significant SHG decay is observed below 100 °C due to the partial main‐chain character of polymer structure, which is acceptable for NLO device applications. © 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2011     

Curvilinear smoothed particle hydrodynamics

We suggest a new set of equations to employ smoothed particle hydrodynamics (SPH) in a curvilinear space, and we refer to it as curvSPH. In classical SPH, the horizontal and vertical resolution of discretization is supposed to be equal for fluid particles. However, curvSPH makes the horizontal and vertical resolutions independent from each other. This is performed by transformation of physical space into an appropriate computational space with a different scale in horizontal and vertical directions. Solving a problem using SPH in a curvilinear space also provides capability to model curved boundaries as straight lines. In classical SPH, special care is needed to reach a uniform mass distribution along curved boundaries; however, producing uniform mass distribution along a line using curvSPH is straight forward. Different simulations, including simulation of a flip bucket are performed to demonstrate the applicability of the proposed method. Good agreement of results with experimental data and classical SPH confirms the capabilities of curvSPH. Copyright © 2016 John Wiley & Sons, Ltd.     

Modular Breath Analyzer (MBA): Introduction of a Breath Analyzer Platform Based on an Innovative and Unique,Modular eNose Concept for Breath Diagnostics and Utilization of Calibration Transfer Methods in Breath Analysis Studies

Exhaled breath analysis for early disease detection may provide a convenient method for painless and non-invasive diagnosis. In this work, a novel, compact and easy-to-use breath analyzer platform with a modular sensing chamber and direct breath sampling unit is presented. The developed analyzer system comprises a compact, low volume, temperature-controlled sensing chamber in three modules that can host any type of resistive gas sensor arrays. Furthermore, in this study three modular breath analyzers are explicitly tested for reproducibility in a real-life breath analysis experiment with several calibration transfer (CT) techniques using transfer samples from the experiment. The experiment consists of classifying breath samples from 15 subjects before and after eating a specific meal using three instruments. We investigate the possibility to transfer calibration models across instruments using transfer samples from the experiment under study, since representative samples of human breath at some conditions are difficult to simulate in a laboratory. For example, exhaled breath from subjects suffering from a disease for which the biomarkers are mostly unknown. Results show that many transfer samples of all the classes under study (in our case meal/no meal) are needed, although some CT methods present reasonably good results with only one class.     

Molecular design,synthesis, and properties of Y‐type nonlinear optical polyester containing tricyanovinylthiophene with enhanced thermal stability of second harmonic generation

1‐{3,4‐Di‐(2‐hydroxyethoxy)phenyl}‐2‐(2‐thiophenyl)ethene (5) was prepared and condensed with terephthaloyl chloride to yield polyester (6). Polymer 6 was reacted with tetracyanoethylene to give a new Y‐type polyester (7) containing 1‐(3,4‐dioxyethoxy)phenyl‐2‐{5‐(2,2,3‐tricyanovinyl)‐2‐thiophenyl)}ethenyl groups as NLO‐chromophores, which are components of the polymer backbones. Polyester 7 is soluble in common organic solvents such as N,N‐dimethylformamide and acetone. Polymer 7 showed a thermal stability up to 300 °C in thermogravimetric analysis with glass transition temperature (T_g) obtained from differential scanning calorimetry near 126 °C. The second harmonic generation (SHG) coefficient (d₃₃) of poled polymer film at the 1560 nm fundamental wavelength was around 6.57 × 10^?9 esu. The dipole alignment exhibited high thermal stability up to the T_g, and there was no SHG decay below 125 °C due to the partial main‐chain character of polymer structure, which is acceptable for NLO device applications. © 2009 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 47: 1911–1919, 2009     

二维井眼轨道设计模型及应用

讨论了一般二维井眼轨道设计问题.建立了二维轨道设计一般数学模型,根据轨道设计约束方程,可任意选择两个设计参数作为未知数进行求解,得到了全部解析计算公式.这种方法设计计算简单、精确、快速、灵活,具有普遍适用性.可广泛用于二维定向井、水平井和多目标井的设计,为井眼轨道设计提供了理论依据.