The usage of computer-aided cooling curve thermal analysis to optimise eutectic refiner and modifier in Al–Si alloys

Bismuth, antimony and strontium concentrations were optimised to alter the eutectic Al?CSi phase in a commercial Al?CSi?CCu?CMg alloy by way of computer-aided cooling curve thermal analysis. The results show that the eutectic growth temperature shifted to lower temperatures for all three inoculants. However, addition of Sr resulted in more depression of growth temperature compared with Bi and Sb. No further significant changes were observed with increasing the concentrations to more than 1, 0.5 and 0.04?wt% of Bi, Sb and Sr, respectively. The recalescence of these concentrations, meanwhile, showed a significant increase of magnitude. A good correlation was found between the results of thermal and microstructural analysis. For Bi and Sb, the eutectic depression temperature can be used as an individual criterion to gauge optimal levels of content in the refinement of Si, whereas for Sr, both depression temperature and recalescence magnitude must be considered. Based on the observed depression in eutectic growth temperature and recalescence, it can be concluded that the optimal concentrations to refine the eutectic Al?CSi phase with Bi and Sb and to modify it with Sr at the given solidification conditions were 1, 0.5 and 0.04?wt%, respectively.     

Humic-makeup approach for simultaneous functionalization of polyacrylonitrile nanofibers during electrospinning process,and dye adsorption study

A useful methodology is represented to functionalize polyacrylonitrile nanofibers by using humic acid as a makeup agent in electrospinning process. Both morphology and surface chemistry of polyacrylonitrile nanofiber mats were understood to be influenced by incorporation of humic acid into the structure. Physicochemical changes were evidenced by Fourier transform infrared spectroscopy, scanning electron microscope, and surface charge measurements. Unlike some anionic dyes (i.e., methyl orange, methyl red, and Congo red), there was an enhancement in crystal violet (a cationic dye) adsorption after incorporation of humic acid. The Langmuir model fitted well to crystal violet data, and monolayer adsorption capacity was calculated as 81.6 mg/g (r² = 0.998).     

Excited-state structure determination of the green fluorescent protein chromophore

Ultrafast polarization-sensitive infrared (IR) spectroscopy of the C=O stretching mode of the chromophore of the green fluorescent protein reveals a near complete twisting around the ethylenic bridge between the phenolate and imidazolidinone groups upon electronic excitation, hinting at a decisive role of this motion in the efficient internal conversion process.     

Inter- and intramolecular mechanisms for chlorine rearrangements in trimethyl-substituted N-chlorohydantoins

The antimicrobial compounds 1-chloro-3,5,5-trimethylhydantoin and 3-chloro-1,5,5-trimethylhydantoin (1 and 2, respectively) have been synthesized and examined via a joint experimental and computational study. The measured rate of loss of oxidative chlorine in the absence and presence of exposure to UVA irradiation determined 2 to be less stable than 1. An interesting migration reaction was observed during UVA irradiation that featured the production of chlorine rearrangement and dechlorinated compounds. Two novel hydrogen atom transfer reaction (HATR) mechanisms have been proposed: (1) an intramolecular process in which a hydrogen atom undergoes a series of sigmatropic shifts, and (2) an intermolecular pathway in which a radical abstracts a hydrogen atom from a neighboring molecule. Density functional theory (DFT) calculations at the UB3LYP/6-311G++(2d,p) theory level have been employed to elucidate the preferred reaction pathway. Both proposed HATR mechanisms predicted 2 to possess a lower free energy of activation, ΔG(?), relative to 1 in accordance with the experimental stability measurements. However, the intermolecular route had an overall lower absolute ΔG(?) and was more consistent with measured product ratios in solution. The intermolecular reaction pathway, unlike the intramolecular route, also predicted the lack of formation of a migration product featuring a Cl covalently bonded to a methylene group at the 5-position of the hydantoin moiety, which was verified by NMR experiments.     

Effect of thiophene rings on UV/visible spectra and non‐linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective

In this study, density functional theory (DFT) and time‐dependent DFT (TD‐DFT) theory are use to shed light on how the number of thiophene rings in π‐conjugated system influence the absorption spectra and non‐linear optical (NLO) properties of dyes. The results of theoretical computation show that the absorption spectra are gradually broadened and red‐shifted (384–542 nm) with increasing number of thiophene units. The theoretical examination on non‐linear optical properties was performed on the key parameters of polarizabilty and hyperpolarizability. A remarkable increase in non‐linear optical response was observed on insertion of thiophene rings in π‐spacer. Copyright © 2015 John Wiley & Sons, Ltd.     

Dual solutions and stability analysis of flow and heat transfer of Casson fluid over a stretching sheet

The aim of the current study is to find out the dual solutions of the two-dimensional magnetohydrodynamic (MHD) flow of Casson fluid and heat transfer over the stretching sheet. The focus of the study is to examine the linear thermal radiation effects on dual solutions for both the steady and unsteady flow of Casson fluid over the stretching sheet under the influence of uniform magnetic field. The governing equations are formed as system of partial differential equations (PDEs). Using suitable transformations, the system of PDEs are converted into favorable nonlinear system of ordinary differential equations (ODEs). Simulations are performed in Maple 2015 to form the dual solutions in order to achieve the velocity, temperature, skin friction and heat transfer profiles of the Casson fluid over the stretching sheet. It is concluded that the dual solutions for the corresponding model are numerically stable. Furthermore, the upper branch solutions of the Casson fluid profiles are numerically stable as compared to the lower branch solutions. Results indicate that positive Eigen values of the MHD flow of Casson fluid provide stable profiles as compared to the negative Eigen values. It is believed that the current study would provide a base for the dual solution of the other types of the non-Newtonian fluid flows over various categories of surfaces.     

Two-dimensional drift solitary structures in inhomogeneous magnetized O?H ion plasmas with generalized (r,q) distributed electrons

In this paper, the effect of generalized (r, q) distributed electrons on the linear and nonlinear coupling of drift and ion acoustic waves in a nonuniform plasma containing Hydrogen and Oxygen ions is investigated. In the linear regime, it is observed that increasing the percentage of flat-topped (i.e. r > 0) electrons enhances the frequency of the coupled drift-ion acoustic waves, whereas the increasing values of the spectral index q mitigates it. In the nonlinear regime, one- and two-dimensional Korteweg de Vries-like and Kadomtsev-Petviashvili-like equations are derived and their solutions are plotted for different ratios of ion number densities and for different values of double spectral indices r and q of the generalized distribution of electrons. It is found that only rarefactive structures exist for two-dimensional solitons, however, both rarefactive and compressive structures are observed for the one-dimensional case. The limiting cases of kappa and Maxwellian distributions are also discussed and their comparison with the generalized (r, q) distribution is thoroughly investigated. Spatial scales for the formation of rarefactive and compressive solitary structures are also discussed with reference to the changing electron distribution functions. The possible applications of the present study are also spelled out with special reference to space plasmas.     

Comparative study of laser-induced plasma emission of hydrogen from zircaloy-2 samples in atmospheric and low pressure ambient helium gas

An experimental study has been performed to demonstrate the advantage of employing ambient helium gas in the spectral quality improvement of hydrogen emission in laser-induced plasma from zircaloy-2 samples at both atmospheric and low gas pressure. It was further shown that the optimal results achieved in the two pressure regimes require the adoption of different sets of experimental parameters consisting of the laser energy, the focusing lens position and the detection gate delay. A strictly linear calibration line with extrapolated zero intercept was nevertheless exhibited in the case of atmospheric gas pressure only. Additional time-evolution measurement of the emission intensities of hydrogen, helium and zirconium clearly suggests a distinctly different excitation mechanism for hydrogen atoms associated with the presence of ambient helium atoms and their meta-stable excited state. PACS 52.38 Mf     

Some notes on the role of meta-stable excited state of helium atom in laser-induced helium gas breakdown spectroscopy

A study of the experimental results on the plasma emissions of water and ethanol vapor samples, induced by Nd:YAG laser in ambient helium and nitrogen gases at atmospheric pressure, is presented here. The result reveals distinct geometrical and spectral characteristics of the plasma emissions generated in the helium gas when compared to those observed from nitrogen gas plasma. Most remarkable is the narrow line width and low continuum background exhibited by emission lines of the analyte atoms from helium plasma, including the hydrogen emission line which is known to suffer from notorious broadening effects in conventional laser induced breakdown spectroscopy (LIBS). It is further shown on the basis of the measured spatial distributions and time profiles of the emission intensities, that the excellent spectral quality is attained by taking advantage of the meta-stable excited state of helium atoms for the delayed excitation of the hydrogen and other analyte atoms, this allows the detection of those atomic emissions to be performed under more favorable conditions. The result of this study has thus demonstrated the feasibility of achieving high-quality spectrochemical analysis, including hydrogen analysis with laser-induced helium gas breakdown spectroscopy. PACS 52.38.Mf     

Simulations of solitary waves of RLW equation by exponential B-spline Galerkin method

In this paper,an approximate function for the Galerkin method is composed using the combination of the exponential B-spline functions.Regularized long wave equation(RLW)is integrated fully by using an exponential B-spline Galerkin method in space together with Crank–Nicolson method in time.Three numerical examples related to propagation of single solitary wave,interaction of two solitary waves and wave generation are employed to illustrate the accuracy and the efficiency of the method.Obtained results are compared with some early studies.