Structural study of 2-(1-oxo-1 H-inden-3-yl)-2H-indene-1,3-dione by DFT calculations, NMR and IR spectroscopy

Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of 2-(1-oxo-1 H-inden-3-yl)-2H-indene-1,3-dione (OID). Experimental studies were conducted on these parameters, including X-ray, FT-IR and 13C NMR spectroscopy. The optimized geometries of OID and its bonding characteristics as well as IR and NMR spectra have been calculated and analyzed. It was observed that the bond lengths and angles in the molecule, obtained by X-ray, IR and NMR at the level of theory, were in a good agreement with those of the experiment. The correlation between the theoretical and the experimental vibrational frequencies and the chemical shifts of the OID molecule were 0.994 and 0.991, respectively. The agreement mutually verified the accuracy of the experimental method and the validity of the applied mathematical model.     

Stripping Voltammetry of Cerium(IIl) with a Chemically Modified Carbon Paste Electrode Containing Functionalized Nanoporous Silica Gel

This research introduces the design of an adsorptive stripping voltammetric method for the cerium(III) determination at a carbon paste electrode, chemically modified with dipyridyl‐functionalized nanoporous silica gel (DPNSG‐CPE). The electroanalytical procedure comprised two steps: the Ce(III) chemical accumulation at ?200 mV followed by the electrochemical detection of the Ce(III)/dipyridyl complex, using anodic stripping voltammetry. The factors, influencing the adsorptive stripping performance, were optimized including the modifier quantity in the paste, the electrolyte concentrations, the solution pH and the accumulation potential or time. The resulting electrode demonstrated a linear response over a wide range of Ce(III) concentration (1.0–28 ng mL^?1). The precision for seven determinations of 4 and 10 ng mL^?1 Ce(III) was 3.2% and 2.5% (relative standard deviation), respectively. The prepared electrode was used for the cerium determination in real samples and very good recovery results were obtained.     

Effect of thickness on the capacitive behavior and stability of ultrathin polyaniline for high speed super capacitors

In this work four polyaniline (PANI) film electrode with different thickness were synthesized by electrochemical method on the surface of glassy carbon (GC) electrode. Four polymer films with various thicknesses from 0.5 to 11 μm were synthesized. Electropolymerization occurs in low monomer concentration. Morphology study of electrode shows that surface structure of polymers depends on film thickness. Capacitance of electrode was studied by CV and charge-discharge (CD) methods. Specific capacitance (SC) of electrodes using cyclic voltammetry were calculated 620, 247 F g^–1 for thinnest and thickest polymer film, respectively. Stability of electrodes was studied during 1000 voltammogram cycles. Results show that with the increase of thickness the stability of electrodes enhanced and reach to a maximum and then decreased.     

WO3 coatings for photoelectrochemical synthesis of persulfate: efficiency,stability and applicability

Journal of Solid State Electrochemistry - Light-assisted electrochemical processes have the potential to replace energy-intensive electrosynthesis technologies, especially in the area of strong...     

Highly Fluorescent Doped Fe3O4@C Nanoparticles Cross the Blood–Brain Barrier: Help in Brain Imaging and Blocking the Life Cycle of Mosquitoes

Journal of Cluster Science - Day by day, humans and animals are infected with life-threatening and deadly diseases due to mosquito bites. Current methods used to fight these diseases are not fully...     

An efficient algorithm based on the differential quadrature method for solving Navier–Stokes equations

In this paper, an approach to improve the application of the differential quadrature method for the solution of Navier–Stokes equations is presented. In using the conventional differential quadrature method for solving Navier–Stokes equations, difficulties such as boundary conditions' implementation, generation of an ill conditioned set of linear equations, large memory storage requirement to store data, and matrix coefficients, are usually encountered. Also, the solution of the generated set of equations takes a long running time and needs high computational efforts. An approach based on the point pressure–velocity iteration method, which is a variant of the Newton–Raphson relaxation technique, is presented to overcome these problems without losing accuracy. To verify its performance, four cases of two‐dimensional flows in single and staggered double lid‐driven cavity and flows past backward facing step and square cylinder, which have been often solved by researchers as benchmark solution, are simulated for different Reynolds numbers. The results are compared with existing solutions in the open literature. Very good agreement with low computational efforts of the approach is shown. It has been concluded that the method can be applied easily and is very time efficient. Copyright © 2012 John Wiley & Sons, Ltd.     

Prediction of melatonin excretion patterns in the rat exposed to ELF magnetic fields based on support vector machine and linear discriminant analysis

Bioeffects of magnetic field exposure have been motivated accomplishing various studies. However, no consensus or guideline is available for experimental designs relating exposure conditions as yet. In the present work, in order to analyze and predict the melatonin excretion patterns in the rat exposed to extremely low frequency magnetic fields (ELF-MF), linear discriminate analysis (LDA) and support vector machines (SVMs) were utilized. Subsequently, performances of LDA and SVMs were compared through resubstitution and jackknife tests on a database containing 33 experiments. Predictor variables were more effective parameters including frequency, polarization, exposure duration and strength of magnetic fields. Also, five performance measures including accuracy, sensitivity, specificity, matthew's correlation coefficient (MCC) and normalized percentage better than random (S) were used to evaluate the performance of models. The LDA as a conventional model obtained poor prediction performance. On the other hand, SVMs as a more powerful model, which has not been introduced in predicting melatonin excretion patterns in the rat exposed to ELF-MF, showed 0.38 value of MCC through jackknife test that confirms the higher reliability of the SVMs.