Templated synthesis of composite rings using core-shell toroids

In difference to compact objects of a similar size, toroidal structures have some distinguishing properties that originate from their open inner cavity and closed circuit. Here, a general facile methodology is developed to prepare composite rings with varied compositions on a large scale by using core-shell toroids assembled from tri-block copolymers of poly(4-vinyl pyridine) (PVP)/polystyrene (PS)/PVP. Taking advantage of the complexation ability of the PVP shell, varied components that range from polymers, inorganic materials, metals and their compounds, as well as pre-formed nanoparticles are introduced to the toroidal structures to form composite nanostructures. Metal ions can be adsorbed by PVP through complexation. After in situ reduction, a large number of metal-based functional materials can be prepared. PVP is alkaline, and thus capable of catalyzing the sol-gel process to generate an inorganic shell. Furthermore, pre-formed nanoparticles can also be absorbed by the shell through specific interactions. The PS core is not infiltrative during synthesis, and hollow rings can be derived after the polymer templates are removed.

Direct electrochemical generation of conducting polymer micro-rings

Self-doped polyaniline (PANI) micro-rings have been successfully generated electrochemically. The polymer forming rings were about 100 nm wide, and the ring diameter is tunable from several to dozens of micrometres depending on deferent current densities. The morphology of such nanostructured polyaniline rings was investigated and further confirmed with field-emission scanning electron microscopy (FE-SEM). Furthermore, the film was characterized using UV/visible spectroscopy and cyclic voltammetry. The bubble template formation mechanism of the micro-rings was also proposed. Such nanostructured materials synthesized electrochemically open up a new approach to surface morphology control.

CONFORMATION OF PHENYL RINGS IN THE HELICAL CHAIN POLYMER POLY(TRIPHENYLMETHYL METHACRYLATE)

The conformation of phenyl rings in the side groups of the helical chain polymer poly(tripenyl-methyl methacrylate) (1) in solution was studied by spectroscopic methods. According to the Raman spectrum the phenyl rings of 1 and triphenylmethyl methacrylate in solution have the same depolarization ratio at 1002 cm-1. The electronic spectra (ultraviolet and fluorescence) of 1 are similar to those of model substances, except for the "red shift" of the spectra of about 5 nm. It was concluded that the phenyl rings can rotate around the phenyl-C bond.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.

Novel Mechanical Behavior Of Zno Nanorods

A novel stress-strain relation with two stages of linear elastic deformation is observed in [0 0 0 1]-oriented ZnO nanorods under uniaxial tensile loading. This phenomenon results from a phase transformation from wurtzite (WZ, P6(3)mc space group) to a body-centered tetragonal structure with four-atom rings (denoted as BCT-4) belonging to the P4(2)/mnm space group. The analysis here focuses on the effects of nanorod size and temperature on the phase transformation and the associated mechanical behavior. It is found that as size is increased from 19.5 to 45.5 angstrom, the critical stress for nucleation of the transformation decreases by 25% from 21.90 to 16.50 GPa and the elastic moduli of the WZ- and BCT-4-structured nanorods decrease by 24% (from 299.49 to 227.51 GPa) and 38% (from 269.29 to 166.86 GPa), respectively. A significant temperature effect is also observed, with the critical stress for transformation initiation decreasing 87.8% from 17.89 to 2.19 GPa as temperature increases from 300 to 1500 K. (c) 2007 Elsevier B.V. All rights reserved.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

The calculation of photoelectron angular distributions with jet-like structure from scattering theory

Photoelectron angular distributions produced in above-threshold ionization (ATI) are analysed using a nonperturbative scattering theory. The numerical results are in good qualitative agreement with recent measurements. Our study shows that the origin of the jet-like structure arises from the inherent properties of the ATI process and not from the angular momentum of either the initial or the excited states of the atom.

Photoelectron angular distributions from above threshold ionization of hydrogen atoms in strong laser fields

We apply a scattering theory of nonperturbative quantum electrodynamics to study the photoelectron angular distributions (PADs) of a hydrogen atom irradiated by linearly polarized laser light. The calculated PADs show main lobes and jetlike structure. Previous experimental studies reveal that in a set of above-threshold-ionization peaks when the absorbed-photon number increases by one, the jet number also increases by one. Our study confirms this experimental observation. Our calculations further predict that in some cases three more jets may appear with just one-more-photon absorption. With consideration of laser-frequency change, one less jet may also appear with one-more-photon absorption. The jetlike structure of PADs is due to the maxima of generalized phased Bessel functions, not an indication of the quantum number of photoelectron angular momentum states.

Conical emission of Ti : sapphire femtosecond laser pulses propagating in water

Conical emission is investigated for Ti:sapphire femtosecond laser pulses propagating in water. The colored rings can be observed in the forward direction due to the constructive and destructive interference of transverse wavevector, which are induced by the spatio-temporal gradient of the free-electron density. With increasing input laser energy, due to filamentation and pulse splitting induced by the plasma created by multiphoton excitation of electrons from the valence band to the conduction band, the on-axis spectrum of the conical emission is widely broadened and strongly modulated with respect to input laser spectrum, and finally remains fairly constant at higher laser energy due to intensity clamping in the filaments.

Effect of elliptical manufacture error of an axicon on the diffraction-free beam patterns

Based on the generalized Huygens-Fresnel diffraction integral theory and the stationary-phase method, we analyze the influence on diffraction-free beam patterns of an elliptical manufacture error in an axicon. The numerical simulation is compared with the beam patterns photographed by using a CCD camera. Theoretical simulation and experimental results indicate that the intensity of the central spot decreases with increasing elliptical manufacture defect and propagation distance. Meanwhile, the bright rings around the central spot are gradually split into four or more symmetrical bright spots. The experimental results fit the theoretical simulation very well. (C) 2008 Society of Photo-Optical Instrumentation Engineers.

α-异噁唑偶氮基-β-二酮类衍生物及其互变异构体的光谱

研究了5种新型的具有不同结构的aα-异噁唑偶氮基-β-二酮类衍生物的红外光谱和紫外光谱，讨论了它们的酮式-烯醇式以及偶氮式．腙式之间的互变异构化现象。结果表明，所有化合物无论以固体形式或在溶液中均以腙式二酮体和偶氮式烯醇体的混合形式存在。各化合物的紫外吸收谱均呈双峰状，峰值分别处于246～262nm和326～339nm之间，其中，高波长吸收峰的强度明显高于低波长吸收峰强度，说明了各化合物中偶氮式烯醇体形式均多于腙式二酮体形式，其原因是由于各化合物中偶氮式烯醇体的异构体较多，且易以分子内氢键形式形成六元环，