A comparative MP2 study between water- and acid-assisted proton transfer: allophanic acid as a case of study

Electronic structures of allophanic acid were studied using MP2/6-311++G(d,p) level of theory. Five most stable tautomers were selected and stability of them was studied in detail. Obtained data showed that tautomer 1 having hydrogen atom in the central nitrogen N3 and also in a trans conformation of carbonyl and amino functional groups becomes the most stable one. Then, interconversion of these tautomers to each other was investigated step by step through internal rotation and proton transfer routes. Results indicated that movement of protons determines rate-determining step of all paths A–E. Effects of different solvents were carefully surveyed for each tautomer, and among investigated solvents, water made slight stabilization. Activation barrier for proton exchange assisted by one water molecule and one formic acid molecule was also studied, separately. Both molecules had a great influence on lowering barrier especially for proton transfer routes. Comparative MP2 study showed that the barrier will be lowered much more when acid-assisted proton exchange takes place.     

High precision delta(17)O isotope measurements of oxygen from silicates and other oxides: method and applications

The use of infrared laser-assisted fluorination to release oxygen from milligram quantities of silicates or other oxide mineral grains is a well-established technique. However, relatively few studies have reported the optimisation of this procedure for oxygen-17 isotope measurements. We describe here details of an analytical system using infrared (10 μm) laser-assisted fluorination, in conjunction with a dual inlet mass spectrometer of high resolving power ( approximately 250) to provide (17)O and (18)O oxygen isotope measurements from 0.5-2 mg of silicates or other oxide mineral grains. Respective precisions (1) of typically 0.08 and 0.04 per thousand are obtained for the complete analytical procedure. Departures from the mass-dependent oxygen isotope fractionation line are quantified by Delta(17)O; our precision (1) of such measurements on individual samples is shown to be +/-0.024 per thousand. In turn, this permits the offset between parallel, mass-dependent fractionation lines to be characterised to substantially greater precision than has been possible hitherto. Application of this system to investigate the (17)O versus (18)O relationship for numerous terrestrial whole-rock and mineral samples, of diverse geological origins and age, indicates that the complete data set may be described by a single, mass-dependent fractionation line of slope 0.5244+/- 0.00038 (standard error). Copyright 1999 John Wiley & Sons, Ltd.     

Simulation of thin disk laser pumping process for temperature dependent Yb:YAG property

A novel model of Cw diode pumped Yb:YAG thin disk laser has been presented to simulate absorption pump power distribution by Monte-Carlo ray tracing. Comparing obtained results with the common distribution function indicate the offered model is quite trustful. So these findings help to evaluate temperature distribution due to the 3D finite element analyses (FEA) based on heat conduction equation. To improve our simulation the temperature dependent of crystal property such as the absorption coefficient, thermal conductivity, stimulated emission cross section and Boltzman population factors are considered by a numerical iterative approach.     

The effect of oxidation temperature on the nano crystalline structure of ZrO2 films deposited on silicon and glass substrates

Zirconium oxide (ZrO₂) films have been prepared by using ex situ thermal oxidation of sputtered Zr films on glass and silicon substrates. XRD patterns show that a highly monoclinic (111) preferential orientation of ZrO₂ phase can be formed with increasing the oxidation temperature. According to XRD patterns in all thermal oxidized samples silicon oxide phase is present as interfacial layer at the Zr (ZrO₂) / Si (glass) interface. In the case of silicon substrates, crystallite sizes obtained from ZrO₂ peak with higher intensity reveal an increase with substrate temperature. AFM measurement shows on the whole a decrease of average surface roughness with oxidation temperature. The electrical property of the prepared films is investigated by means of four point probe measurement. An abrupt increase of sheet resistivity occurs when the crystallinity of ZrO₂ phase enhances at higher temperature. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

An improved electrochemical method for the synthesis of some benzofuran derivatives

Electrochemical oxidation of catechol and some 3-substituted catechols (1a--c) has been studied in the presence of 2-chloro-5,5-dimethyl-1,3-cyclohexanedione (3) in aqueous solution using cyclic voltammetry and controlled-potential coulometry. The results indicate that the quinones derived from catechols (1a--c) participate in a Michael addition reaction with 2-chloro-5,5-dimethyl-1,3-cyclohexanedione (3) with consumption of only two electrons per molecule of (1a--c) to from the corresponding benzoforans (10a--c). The electrochemical synthesis of benzofurans has been successfully performed at a carbon rod electrode and in an undivided cell with high yields and purity.     

Exact Solutions of Five Complex Nonlinear Schrödinger Equations by Semi-Inverse Variational Principle

In this paper, we establish exact solutions for five complex nonlinear Schrödinger equations. The semi-inverse variational principle (SVP) is used to construct exact soliton solutions of five complex nonlinear Schrödinger equations. Many new families of exact soliton solutions of five complex nonlinear Schrödinger equations are successfully obtained.     

Optical solitons for a family of nonlinear ($$$$)-dimensional time-space fractional Schrödinger models

In this paper, the sine–cosine method is employed to construct exact solutions of the space-time fractional (\(1+1\))-dimensional nonlinear Schrödinger models. Many new families of exact traveling wave solutions of these models are successfully obtained. It is shown that the proposed method provides a more powerful mathematical tool for solving nonlinear space-time fractional evolution equations in mathematical physics.     

Application of Krein’s theorem and bifurcation theory for stability analysis of a bladed rotor

This paper considers the stability and eigenvalue analyses for a bladed rotor which goes under cylindrical and conical whirling. The model consists of a group of flexible blades which are modeled by beams and rigid disk on the elastic bearings. The model is a Hamiltonian system which is perturbed by small dissipative forces. Krein’s theorem reveals that the forward whirling mode and the blade collective motion may cause instability when their frequencies cut themselves in the Campbell diagram. An unstable interaction between the blades and the conical whirling is discovered. The eigenmode and eigenvalue evolutions are determined on the stability boundary. The bifurcation analysis is performed by applying multiple scales method around the stability boundary. It is shown that the damping distribution between the blades and the bearings may shift the unstable mode.     

Stability and Hamiltonian Hopf bifurcation for a nonlinear symmetric bladed rotor

The modal interaction which leads to Hamiltonian Hopf bifurcation is studied for a nonlinear rotating bladed-disk system. The model, which is discussed in the paper, is a Jeffcott rotor carrying a number of planar blades which bend in the plane of the motion. The rigid rotating disk is supported on nonlinear bearings. It is supposed that this dynamical system is a Hamiltonian system which is perturbed by small dissipative and nonlinear forces. Krein’s theorem is employed for obtaining a stability criterion. The nonlinear eigenvalue equations on the stability boundary are turned into ordinary differential equations (ODEs) by differentiating them over the rotating speed. By solving these ODEs, the eigenmodes and the eigenvalues on the stability boundary are obtained. The bifurcation analysis is performed by applying multiple scales method around the boundary. The rotor nonlinear behavior and damping effects are studied for different conditions on the rotating speed and nonlinearity type by the bifurcation equation. It is shown that the damping distribution between the blades and bearings may shift the unstable mode. Depending on the nonlinearity type, subcritical and supercritical Hopf bifurcation are possible.