Characterisation of carbonaceous materials using Raman spectroscopy: a comparison of carbon nanotube filters,single‐ and multi‐walled nanotubes,graphitised porous carbon and graphite

Multi‐walled carbon nanotube (MWCNT) filters have been recently synthesised which have specific molecular filtering capabilities and good mechanical strength. Optical and scanning electron microscopy (SEM) reveals the formation of highly aligned arrays of bundles of carbon nanotubes having lengths up to 500 µm. The Raman spectra of this material along with four other carbonaceous materials, commercially available single‐walled carbon nanotubes (SWCNTs) and MWCNTs, graphitised porous carbon (Carbotrap) and graphite have been recorded using two‐excitation wavelengths, 532 and 785 nm, and analysed for band positions and shape with special emphasis paid to the D‐, G‐ and G′‐bands. A major difference between the different MWCNT varieties analysed is that G‐bands in the MWCNT filters exhibit almost no dispersion, whereas the other MWCNTs show a noticeable dispersive behaviour with a change in the excitation wavelength. Spectral features similar to those of the MWCNT filter varieties were observed for the Carbotrap material. From the line shape analysis, the intensity ratio, I_D/I_G, of the more ordered MWCNT filter material using the integral G‐band turns out to be two times lower than that of the less ordered MWCNT filter product at both excitation wavelengths. This parameter can, therefore, be used as a measure of the degree of MWCNT alignment in filter varieties, which is well supported also by our SEM study. Copyright © 2008 John Wiley & Sons, Ltd.     

A study on the structural–microstructural characterisation and defect structure of Ru based magnetosuperconductor, RuSr2Eu1.6Ce0.4Cu2O10−δ

The structural–microstructural characterization and defect structure of Ru based magnetosuperconductor RuSr₂Eu_1.6Ce_0.4Cu₂O_10−δ has been investigated by selected area electron diffraction pattern and high resolution electron microscopy. Under the present investigations, RuSr₂Eu_1.6Ce_0.4Cu₂O_10−δ magnetosuperconductor shows the presence of both Ru-1222 and Ru-1212 phases. Analysis of the selected area electron diffraction pattern indicates superstructure in Ru-1212 while Ru-1222 phase does not show the presence of superlattice structure. A careful and detailed investigations of the HRTEM image shows the presence of defects like 90° domains, intergrowths, and dislocations.     

Magnetic and photomagnetic studies in Nd0.7Sr0.3CoO3

We report magnetic and photomagnetic studies on polycrystalline Nd_0.7Sr_0.3CoO₃. Strong irreversibility in field cooled and zero field cooled data is observed. The hysteresis plot exhibits a very high coercivity at low temperatures. On photon irradiation, a decrease in the coercivity and an irreversible magnetization enhancement are observed. The analysis of all these data suggest that microscopic phase separation of competing ferromagnetism and antiferromagnetism and/or light-induced spin conversion processes among low, intermediate and high spin states of cobalt ions are responsible for all the properties.     

Hydrogen-bonding between pyrimidine and water: a vibrational spectroscopic analysis

We present an experimental and a theoretical study on hydrogen-bonding between pyrimidine and water as the H-donor. The degree of hydrogen-bonding in this binary system varies with mixture composition. This was monitored experimentally by polarization-resolved linear Raman spectroscopy with the pyrimidine ring breathing mode nu1 as a marker band. A subsequent quantitative line shape analysis of the isotropic Raman intensity for 24 pyrimidine/water mixtures clearly revealed a splitting into three spectral components upon dilution with water. The two additional peaks have been assigned to distinct groups of hydrogen-bonded species that differ in the number of pyrimidine nitrogen atoms (N) involved in hydrogen-bonding to water hydrogen atoms (H). From the integrated Raman intensities for "free" and "hydrogen-bonded" pyrimidine, a concentration profile for these species was established. Our assignments and interpretations are supported by quantum mechanical calculations of structures and by vibrational spectra for pyrimidine and 10 pyrimidine/water complexes with increasing water content. Also, accurate structure-spectra correlations for different cluster subgroups have been determined; within each particular cluster subgroup the water content varies, and a perfect negative correlation between NH hydrogen-bond distances and nu1 wavenumbers was observed.     

Vibrational study of fluorobenzene and its solvation with methanol via polarized Raman measurements and quantum chemical calculations

Raman spectra of neat fluorobenzene (C₆H₅F, FB) and its binary mixtures with methanol (CH₃OH, M) at varying mole fractions of FB from 0.1 to 0.9 were recorded in order to understand the influence of intermolecular interaction on spectral features corresponding to some selected vibrational bands of FB in the region 1200-450 cm⁻¹. Only few vibrational bands of fluorobenzene show a significant change in their peak position in going from neat liquid to the complexes. The 803, 829 and 994 cm⁻¹ bands show blue shift upon complexation which indicates significant amount of charge transfer between the reference molecule and the solvent. However, the linewidths do not show any appreciable change. Density functional theory (DFT) calculations were performed employing B3LYP method and high level basis set 6-311++G(d,p) to obtain the ground state geometry of neat FB and its hydrogen bonded complexes with methanol in gas phase. In order to account for the solvent effect and also to realize a condition quite close to the experiment, polarizable continuum model (PCM) calculations considering bulk solvation as well as explicit (specific plus bulk) solvation approaches were also performed. A detailed vibrational assignment of the various normal modes has been performed on the basis of potential energy distribution (PED) calculations. Depolarization ratios for the different vibrational bands were calculated and the values match nicely with the depolarization ratio determined from the experimental data.     

Antagonistic properties of a natural product-Bicuculline with the gamma-aminobutyric acid receptor: studied through electrostatic potential mapping, electronic and vibrational spectra using ab initio and density functional theory

(+)-Bicuculline (hereinafter referred to as bicuculline), a phthalide isoquinoline alkaloid is of current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties have been studied through molecular electrostatic potential (MEP) mapping of this molecule and GABA receptor. The hot site on the potential surface of bicuculline, which is also isosteric with GABA receptor, has been used to interpret the inhibitor property. A systematic quantum chemical study of the possible conformations, their relative stabilities, FT-Raman, FT-IR and UV-vis spectroscopic analysis of bicuculline has been reported. The optimized geometries, wavenumber and intensity of the vibrational bands of all the conformers of bicuculline have been calculated using ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP functional and 6-311G(d,p) basis set. Mulliken atomic charges, HOMO-LUMO gap ΔE, ionization potential, dipole moments and total energy have also been obtained for the optimized geometries of both the molecules. TD-DFT method is used to calculate the electronic absorption parameters in gas phase as well as in solvent environment using integral equation formalism-polarizable continuum model (IEF-PCM) employing 6-31G basis set and the results thus obtained are compared with the UV absorption spectra. The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of bicuculline.     

单位圆内代数体函数的T半径

应用Ahlfors覆盖曲面的方法,在单位圆内构造了代数体函数的一个新的奇异半径(称为T半径),并应用无穷级的型函数推广了亚纯函数奇异方向的相关结论.     

Propagation regimes of intense circularly polarized laser beam in magnetoactive plasma

This paper presents an analytical and numerical investigation of an intense circularly polarized wave propagating along the static magnetic field parallel to oscillating magnetic field in magnetoactive plasma. In the relativistic regime such a magnetic field is created by pulse itself. The authors have studied different regimes of propagation with relativistic electron mass effect for magnetized plasma. An appropriate expression for dielectric tensor in relativistic magnetoactive plasma has been evaluated under paraxial theory. Two modes of propagation as extraordinary and ordinary exist; because of the relativistic effect, ultra-strong magnetic fields are generated which significantly influence the propagation of laser beam in plasma. The nature of propagation is characterized through the critical-divider curves in the normalized beam width with power plane For given values of normalized density (ω_p/ω) and magnetic field (ω_c/ω) the regions are namely steady divergence (SD), oscillatory divergence (OD) and self-focusing (SF). Numerical computations are performed for typical parameters of relativistic laser-plasma interaction: magnetic field B = 10-100 MG; intensity I = 10¹⁶ to 10²⁰ W/cm²; laser frequency ω = 1.1 × 10¹⁵ s⁻¹; cyclotron frequency ω_c = 1.7 × 10¹³ s⁻¹; electron density n_e = 2.18 × 10²⁰ cm⁻³. From the calculations, we confirm that a circularly polarized wave can propagate in different regimes for both the modes, and explicitly indicating enhancement in wave propagation, beam focusing/self-guiding and penetration of E-mode in presence of magnetic field.     

Magnetoviscous potential flow analysis of Kelvin–Helmholtz instability with heat and mass transfer

A linear analysis of the Kelvin–Helmholtz instability of interface between two viscous and magnetic fluids has been carried out where there was heat and mass transfer across the interface while the fluids have been subjected to a constant magnetic field parallel to the streaming direction. The viscous potential flow theory has been used for the investigation. A dispersion relation has been obtained and a stability criterion is given by a critical value of relative velocity as well as the critical value of magnetic field. The resulting plots show the effect of various physical parameters such as wave number, viscosity ratio, ratio of magnetic permeabilities and heat transfer coefficient. It has been observed that heat and mass transfer has a destabilizing effect whereas the horizontal magnetic field stabilizes the system.