Quantum calculations of vibrational harmonic energy transfer in collinear collisions of X2Y2 + A and X2Y2 + A2

Quantum calculations of translational-vibrational energy transfer in atom-four-atom and diatom-four-atom collinear collisions are reported. Energy transfer shows a strong dependence on the reduced mass of the collision system and on whether the incoming particle is an atom or a molecule. Atom-molecule collisions are more efficient for energy transfer purposes.     

Preparation and characterization of conducting polyaniline layered magnetic nano composite polymer particles

Considering the application potentials of organic materials possessing both conducting and ferromagnetic functions in various electronic devices, an attempt was made to prepare conducting polyaniline (PANI) layered magnetic nano composite polymer particles. Two routes were used to modify magnetic Fe₃O₄ core particles. In one route, seeded emulsion polymerization of methyl methacrylate (MMA) was carried out in presence of nano‐sized Fe₃O₄ core particles. In another route, cross‐linker ethyleneglycol dimethacrylate (EGDM) was used in addition to MMA. The modified composite particles were named as Fe₃O₄/PMMA and Fe₃O₄/P(MMA‐EGDM), respectively. Finally, seeded chemical oxidative polymerization of aniline was carried out in the presence of Fe₃O₄/PMMA and Fe₃O₄/P(MMA‐EGDM) composite seed particles to obtain Fe₃O₄/PMMA/PANI and Fe₃O₄/P(MMA‐EGDM)/PANI composite polymer particles. The modification of Fe₃O₄ core particles was confirmed by electron micrographs, FTIR, UV–visible spectra, X‐ray photoelectron spectra, X‐ray diffraction pattern and thermogravimetric analyses. A comparative study showed that crosslinking of intermediate shell improved the magnetic susceptibility and electrical conductivity of PANI layered magnetic nano composite particles. Copyright © 2013 John Wiley & Sons, Ltd.     

2-Pyridyl-benzimidazole-Pd(II)/Pd(0) Supported on Magnetic Mesoporous Silica: Aerobic Oxidation of Benzyl Alcohols/Benzaldehydes and Reduction of Nitroarenes

Catalysis Surveys from Asia - 2-(2-Pyridyl)benzimidazole (PyBzIm) was supported onto magnetic mesoporous silica, Fe3O4@SiO2@SBA-15 via the click chemistry. The supported ligand was treated with...     

Constrained‐Geometry Bisphosphazides Derived from 1,8‐Diazidonaphthalene: Synthesis,Spectroscopic Characteristics,Structural Features,and Theoretical Investigations

Investigations on the Staudinger reaction between 1,8‐diazidonaphthalene and phosphorous(III) building blocks, a key step in the synthesis of superbasic bisphosphazene proton sponges, yielded a set of bisphosphazides with a constrained geometry 1,8‐disubstituted naphthalene backbone. This compound class has attracted our interest not only due to their surprisingly high stability, but in particular because of their theoretically predicted basicity in the range of their bisphosphazene analogues that can be referred to the constrained geometry interaction of two highly basic nitrogen atoms. Eleven new bisphosphazides bearing simple P‐amino groups as well as P‐guanidino substituents, azaphosphatrane moieties, P₂ building blocks, or chiral P‐amino substituents derived from L ‐proline are presented. They were studied concerning their spectroscopic properties and partly also their chromophoric and structural features. In the case of the pyrrolidino‐substituted TPPN(2N₂) (TPPN=1,8‐bis(trispyrrolidinophosphazenyl)naphthalene), the stepwise nitrogen elimination is investigated theoretically and experimentally, which led to the isolation and structural characterization of TPPN(1N₂) bearing a phosphazide and a phosphazene functionality in one molecule. Attempts to protonate the obtained bisphosphazides and to prove the computationally predicted pK_BH⁺ values through NMR titration reactions resulted in their decay, which again was rationalized by theoretical calculations. Altogether we present the so far most extensive spectroscopic, structural and theoretical investigation of constrained geometry bisphosphazides and their Brønsted and Lewis basic properties.     

Contribution of electrolyte pH and deposition potentials to the magnetic anisotropy of electrodeposited nickel films

The influence of electrolyte pH and cathode potential on the magnetic properties of single layer Nickel films electrodeposited on polycrystalline titanium substrates was studied. The films were deposited at the electrolyte pH=3.5±0.1, 2.5±0.1 and 2.1±0.1 by varying the deposition potentials (?1.2, ?1.5 and ?1.8 V vs saturated calomel electrode, SCE) applied in continuous waveform. The structural analysis by X-ray diffraction revealed that the films have face-centred cubic structure. Results of the magnetic measurements obtained by vibrating sample magnetometer (VSM) indicated that the magnetic properties were affected by the electrolyte pH and the cathode potentials in terms of magnetic anisotropy. At the highest pH the films deposited at the lowest potential had in-plane magnetic anisotropy. As the electrolyte pH decreased from the high (pH=3.5±0.1) to low (pH=2.5±0.1), which is aided by increasing the potentials, resulted in an almost magnetic isotropy in the films. However, isotropic magnetic behaviour was observed for the film deposited at the low pH combined with the high potential (?1.8 V vs SCE). Magnetic thickness profile of the samples obtained by VSM revealed that the isotropic films have a smoother magnetic variation across the film from one edge than the anisotropic ones. This is also verified with a microscopic observation by an optical microscope and the surface of the isotropic films is observed to be smoother than that of the anisotropic ones. Furthermore, all films were found to have planar magnetic anisotropy irrespective of the pH’s and the potentials.     

First-principles study of electron dynamics with explicit treatment of momentum dispersion on Si nanowires along different directions

ABSTRACT

In this research, ground-state electronic structure and optical properties along with photoinduced electron dynamics of Si nanowires oriented in various directions are reviewed. These nanowires are significant functional units of future nano-electronic devices. All observables are computed for a distribution of wave vectors at ambient temperature. Optical properties are computed under the approximation of momentum conservation. The total absorption is composed of partial contributions from fixed values of momentum. The on-the-fly non-adiabatic couplings obtained along the ab initio molecular dynamics nuclear trajectories are used as parameters for Redfield density matrix equation of motion. The main outcomes of this study are transition energies, light absorption spectra, electron and hole relaxation rates, and electron transport properties. The results of these calculations would contribute to the understanding of the mechanism of electron transfer process on the Si nanowires for optoelectronic applications.     

Numerical solutions of the equal width equation by trigonometric cubic B-spline collocation method based on Rubin–Graves type linearization

In this article, the equal width (EW) equation is going to be solved numerically. In order to show the accuracy of the presented method, six test problems namely single solitary wave, interaction of two solitary waves, interaction of three solitary waves, Maxwellian initial condition, undular bore, and soliton collision are going to be solved. For the first test problem, since it has exact solution, the error norms L₂ and L_∞ are going to be calculated and compared with some of the earlier studies existing in the literature. Moreover, the three invariants I₁, I₂, and I₃ of the given problems during the simulations are calculated and tabulated. Besides those comparisons, the relative changes of the invariants are given. Finally, a comparison of those error norms and invariants has clearly shown that the present approach obtained compatible and better results than most of the earlier works by using the same parameters.     

Optical, Energetic and Exergetic Analyses of Parabolic Trough Collectors

Parabolic trough collectors generate thermal energy from solar energy. Especially, they are very convenient for applications in high temperature solar power systems. To determine the design parameters, parabolic trough collectors must be analysed with optical analysis. In addition, thermodynamics （energy and exergy） analysis in the development of an energy efficient system must be achieved. Solar radiation passes through Earth＇s atmosphere until it reaches on Earth＇s surface and is focused from the parabolic trough collector to the tube receiver with a transparent insulated envelope. A11 of them constitute a complex mechanism. We investigate the geometry of parabolic trough reflector and characteristics of solar radiation to the reflecting surface through Earth＇s atmosphere, and calculate the collecting totM energy in the receiver. The parabolic trough collector, of which design parameters are given, is analysed in regard to the energy and exergy analysis considering the meteorological specification in May, June, July and August in 1sparta/TUrkey, and the results are presented.